From f07a1e26c451cdccc1ac36cf21eb69c8739ea157 Mon Sep 17 00:00:00 2001 From: Sergey Yurchenko Date: Tue, 28 May 2024 15:56:28 +0100 Subject: [PATCH] CS2 and H2O new pess implemented CS2 is from Huang and H2O is DVR3D PES40K --- fields.f90 | 2 +- pot_H2O_DVR3D_PES40K.f90 | 5788 ++++++++++++++++++++++++++++++++++++++ pot_xy2.f90 | 4 +- tran.f90 | 41 +- 4 files changed, 5815 insertions(+), 20 deletions(-) create mode 100644 pot_H2O_DVR3D_PES40K.f90 diff --git a/fields.f90 b/fields.f90 index 1feb84a..8715452 100644 --- a/fields.f90 +++ b/fields.f90 @@ -3596,7 +3596,7 @@ subroutine FLReadInput(NPTorder,Npolyads,Natoms,Nmodes,Jrot) ! case("NAME","POT_NAME","POT-NAME") ! - pot_form_compact = .true. + call readu(trove%potenname) ! case("NPARAM") ! diff --git a/pot_H2O_DVR3D_PES40K.f90 b/pot_H2O_DVR3D_PES40K.f90 new file mode 100644 index 0000000..e0af314 --- /dev/null +++ b/pot_H2O_DVR3D_PES40K.f90 @@ -0,0 +1,5788 @@ +! +! This unit is for a user defined potential +! +module pot_user + use accuracy + use moltype + use pot_xy2, only : MLloc2pqr_xy2 + + implicit none + + public MLdipole,MLpoten,ML_MEP,MLpoten_name + + private + + integer(ik), parameter :: verbose = 4 ! Verbosity level + ! + contains + ! + ! + function ML_MEP(dim,rho) result(f) + + integer(ik),intent(in) :: dim + real(ark),intent(in) :: rho + real(ark) :: f(dim) + ! + if (dim/=3) stop 'Illegal size of the function - must be 3' + ! + f(:) = molec%local_eq(:) + f(molec%Ncoords) = rho + + end function ML_MEP + ! + ! Check the potential name + subroutine MLpoten_name(name) + ! + character(len=cl),intent(in) :: name + character(len=cl),parameter :: poten_name = 'DVR3D_PES40' + ! + if (poten_name/=trim(name)) then + write(out,"('a,a,a,a')") 'Wrong Potential ',trim(name),'; should be ',trim(poten_name) + endif + ! + write(out,"(a,x,a)") ' Using USER-type PES ',trim(poten_name) + ! + end subroutine MLpoten_name + ! + ! + recursive subroutine MLdipole(rank,ncoords,natoms,local,xyz,f) + ! + integer(ik),intent(in) :: rank,ncoords,natoms + real(ark),intent(in) :: local(ncoords),xyz(natoms,3) + real(ark),intent(out) :: f(rank) + + integer(ik) :: k,imu,iterm + real(ark) :: y(3), mu(3),u1(3),u2(3),u3(3),tmat(3,3),n1(3),n2(3),x(2,3),r1,r2,alpha,re,ae + real(ark) :: xyz0(natoms,3),xi(3),mu_t,cos_theta + + ! + ! xyz are undefined for the local case + if (all(abs(xyz)size(xp)) then + ! write(6,"('wifin: Too many parameters in pot.fit39: ',& + ! i8,' max = ',i8)") npropin,size(xp) + ! stop 'wifin: Too many parameters in pot.fit39' + !endif + ! + att1=Q1*0.5291772d0 + att2=Q2*0.5291772d0 + ! + call potvBuPokaz(Vlow,R1,R2,xcos,q1,q2,theta) + call poten(xp(1:npropin),Vup,att1,att2,THETA) + Vlow=Vlow*219474.634d0-779.9304d0 + + E0 = 35000.d0 + de = Vup - E0 + + ga0 = 1.d0 /130.d0 + ga1 = 1.d0 / (130.d0**3) + + ga = ga0 + ga1 * (de**2) + + ffu = 0.5_ark * (1.0_ark + tanh(ga * de)) + ffl = 0.5_ark * (1.0_ark + tanh(-ga * de)) + Vv = ffl * Vlow + ffu * Vup + ! + ! 219474.6313708 + v = Vv / 219474.634d0 + + end SUBROUTINE potv + + + + SUBROUTINE potvBuPokaz(V,R1,R2,xcos,q1,q2,theta) + + ! + !COMMON /MASS/ XMASS(3),G1,G2,xmassr(3) + ! + IMPLICIT real(ark) (A-H,O-Y),logical(z) + ! + real(ark),intent(in) :: r1,r2,xcos,q1,q2,theta + real(ark),intent(out):: v + real(ark) :: vn + dimension pv(32),u(32) + dimension ht(50) + DATA RZ/0.9576257 /,RHO/75.48992362 / + DATA TOANG/0.5291772/, CMTOAU/219474.624/ + DATA A/2.22600/ + DATA X1/1.0D0/,X0/0.0D0/,TINY/9.0D-15/,X2/2.0D0/ + integer(ik) :: i + + DATA pv/0.999963011541667,-0.000831585900216,0.000440024019720,& + -0.000790390661341,0.000682751133154,-0.000787433811192,& + 0.000137727815420,-0.000051565403109,-0.000122703443403,& + 0.003387614188353,-0.000271677251731,-0.004052838735161,& + 0.001707147193552,-0.001805888500169,-0.006788069703931,& + 0.001208782633980,0.001108778944947,0.009632702226484,& + -0.009093431064531,-0.000836179586411,0.001775570609778,& + 0.000051292593874,0.006623947296453,-0.001827850224422,& + -0.012626322010510,-0.003304654368357,0.010437389017074,& + 0.000227788649284,0.008030675091008,& + -0.000723724819511,0.002063490878186,0.001356187797029/ + +! Equilibrium + + + THETAeq = (180.d0 - RHO)*3.141592654/180.d0 + Req= RZ/TOANG + Y1 = Q1 - Req + Y2 = Cos(THETA) - Cos(THETAeq) + Y3 = Q2 - Req + + S1 = (Y1 + Y3)/2.0d0 + S2 = Y2 + S3 = (Y1 - Y3)/2.0d0 +! Potential symmetrical in S1,S2,S3. Full set of +! derivatives for each order (1-4) and upper terms for others. + + HT(1)=1.0d0 + ht(2)=s1*s2 + ht(3)=s1**2 + ht(4)=s1**3 + ht(5)=s3**2 + ht(6)=s1**4 + ht(7)=s2**2 + ht(8)=s2**3 + ht(9)=s2**4 + ht(10)=s1**2*s2 + ht(11)=s2**2*s1 + ht(12)=s3**2*s1 + ht(13)=s3**2*s2 + ht(14)=s3**4 + ht(15)=s1**3*S2 + ht(16)=S2**3*s1 + ht(17)=s1**2*s2**2 + ht(18)=s1**2*s3**2 + ht(19)=s1*s2*s3**2 + ht(20)=s2**2*s3**2 + ht(21)=s1**5 + ht(22)=s2**5 + ht(23)=s1**4*s2 + ht(24)=s1**3*s2**2 + ht(25)=s1**3*s3**2 + ht(26)=s1**2*s2**3 + ht(27)=s1**2*s2*s3**2 + ht(28)=s1*s2**4 + ht(29)=s1*s3**4 + ht(30)=s2*s3**4 + ht(31)=s1*s2**2*s3**2 + ht(32)=s2**3*s3**2 + + + vt = 0.0d0 + do i = 1,32 + u(i) = (ht(i) * pv(i)) + vt = vt + u(i) + enddo + + call pantsPokaz(vn,r1,r2,xcos,q1,q2,theta,vbn) + +! This is where the ab initio and empirical potentials are defined +! vn: ab initio +! vbn: empirically determined barrier to linearity +! vt: empirical morphing of the ab initio PES + + v = vn*vt + end SUBROUTINE potvBuPokaz + + SUBROUTINE pantsPokaz(V,R1,R2,xcos,q1_,q2_,theta,vbn) + + implicit real(ark) (a-h,o-y),logical(z) + ! + real(ark),intent(in) :: r1,r2,xcos,q1_,q2_,theta + real(ark),intent(out):: v,vbn + ! + dimension hp(84),hc(84),pp(84),uz(84) + integer(ik) :: jp(84) + dimension rij(3) + + DATA X1/1.0D0/,X0/0.0D0/,TINY/9.0D-15/,X2/2.0D0/ + + + q1 = q1_ + q2 = q2_ + ! + vbn=1.0 + if(q1.gt.4.0) q1=4.0 + if(q2.gt.4.0) q2=4.0 + ! + CALL BREITB3lin(Vbr,Q1,Q2,THETA) + CALL PESleq6(VQ,Q1,Q2,THETA) + CALL pesd2x(Vd,Q1,Q2,THETA) + CALL bodc16(V1,Q1,Q2,THETA) + ! +! rij -- bohrs, THETA -- rad + rij(1) = Q1 + rij(2) = Q2 + rij(3) = THETA + ! + Call rel(Vr,rij(1),rij(2),rij(3)) + ! + call pots(vp,rij(1),rij(2),rij(3)) + ! +! rij -- angstrems + rij(1) = Q1*0.5291772 + rij(2) = Q2*0.5291772 + rij(3) = THETA + ! + Call wifinBuPokaz(Vai2,rij(1),rij(2),rij(3)) + ! +! v -- hartries, vai2 -- 1/cm | should be 219474.6313708 + v=vai2/219474.624+vp+vr+vbr+vd+v1+vq + ! + RETURN + END SUBROUTINE pantsPokaz + + SUBROUTINE wifinBuPokaz(v,r1,r2,th) + + implicit real(ark) (a-h,o-z) + +! +! In here almost all the points have been included, 342 in total +! +! + + + reoh=0.958649d0 + thetae=104.3475d0 + b1=2.0d0 + roh=0.951961d0 + alphaoh=2.587949757553683d0 + phh2=6.70164303995d0 + t0=0.01d0 + ut=20.d0 + x0=2.5d0 + ut2=20.d0 + x02=2.5d0 + + thetae=thetae*.314159265358979312d01*.00555555555555555555d0 + + xs1=(r1+r2)*0.5d0-reoh + xs2=(r1-r2)*0.5d0 + xst=cos(th)-cos(thetae) + + rs=sqrt(0.5d0)*(r1+r2) + rm=sqrt(0.5d0)*(r1-r2) + + rr1=r1-roh + rr2=r2-roh + + xep1=exp(-2.d0*alphaoh*rr1)-2.d0*exp(-alphaoh*rr1)+1.d0 + xep2=exp(-2.d0*alphaoh*rr2)-2.d0*exp(-alphaoh*rr2)+1.d0 + xep3=exp(-b1*(rr1**2+rr2**2)) + rhh=sqrt(r1**2+r2**2-2.d0*r1*r2*cos(th)) + vhh=0.900642240911285975d6*exp(-phh2*rhh) + vpb1=0.518622556959170834d5*xep1 + vpb2=0.518622556959170834d5*xep2 + + v0=-0.69833729793860E+02*xs1**0*xs2**0*xst**0 + vp1=-0.88931405097186E+02*xs1**0*xs2**0*xst**1& + -0.87065167087729E+04*xs1**1*xs2**0*xst**0 & + +0.18561833211448E+05*xs1**0*xs2**0*xst**2 & + -0.22925714045631E+06*xs1**0*xs2**2*xst**0 & + -0.25473078391522E+05*xs1**1*xs2**0*xst**1 & + -0.24221902469321E+06*xs1**2*xs2**0*xst**0 & + +0.91104690191314E+03*xs1**0*xs2**0*xst**3 & + -0.20846258713362E+05*xs1**0*xs2**2*xst**1 & + -0.97259666765996E+04*xs1**1*xs2**0*xst**2 & + +0.21895229646374E+07*xs1**1*xs2**2*xst**0 & + +0.23321398548491E+05*xs1**2*xs2**0*xst**1 & + +0.70135119326976E+06*xs1**3*xs2**0*xst**0 & + +0.35115546540196E+04*xs1**0*xs2**0*xst**4 & + +0.56216397977173E+05*xs1**0*xs2**2*xst**2 & + -0.20038134529604E+07*xs1**0*xs2**4*xst**0 & + -0.10382409164897E+05*xs1**1*xs2**0*xst**3 & + -0.15791163967577E+05*xs1**1*xs2**2*xst**1 & + +0.69131950382604E+05*xs1**2*xs2**0*xst**2 & + -0.83355495109342E+07*xs1**2*xs2**2*xst**0 & + -0.72835013274781E+05*xs1**3*xs2**0*xst**1 & + -0.20429129369404E+07*xs1**4*xs2**0*xst**0 & + +0.55792697169003E+03*xs1**0*xs2**0*xst**5 & + +0.24482126719682E+04*xs1**0*xs2**2*xst**3 & + -0.27399255063928E+05*xs1**0*xs2**4*xst**1 & + 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-0.64501462536687E+08*xs1**4*xs2**4*xst**0 & + -0.14570114276761E+06*xs1**5*xs2**0*xst**3 & + -0.66198424020631E+05*xs1**5*xs2**2*xst**1 & + +0.32017806514222E+06*xs1**6*xs2**0*xst**2 + vp2=-0.46302044457094E+08*xs1**6*xs2**2*xst**0 & + +0.13193687870007E+06*xs1**7*xs2**0*xst**1 & + -0.11157788556702E+08*xs1**8*xs2**0*xst**0 & + +0.20805390750196E+04*xs1**0*xs2**0*xst**9 & + +0.10977717065665E+06*xs1**0*xs2**2*xst**7 & + +0.40544491766050E+06*xs1**0*xs2**4*xst**5 & + -0.24296852330663E+05*xs1**0*xs2**6*xst**3 & + +0.38177105134606E+07*xs1**0*xs2**8*xst**1 & + -0.16390212024836E+05*xs1**1*xs2**0*xst**8 & + -0.35305243614455E+06*xs1**1*xs2**2*xst**6 & + +0.70273286813606E+06*xs1**1*xs2**4*xst**4 & + +0.16135959231803E+05*xs1**1*xs2**6*xst**2 & + +0.76303520865603E+04*xs1**1*xs2**8*xst**0 & + +0.14575708768624E+06*xs1**2*xs2**0*xst**7 & + +0.85864519904820E+06*xs1**2*xs2**2*xst**5 & + -0.53581284988223E+07*xs1**2*xs2**4*xst**3 & + +0.12582250565590E+08*xs1**2*xs2**6*xst**1 & + -0.37156076835264E+06*xs1**3*xs2**0*xst**6 & + -0.47107091715944E+06*xs1**3*xs2**2*xst**4 & + +0.10422174650334E+08*xs1**3*xs2**4*xst**2 & + -0.73996618932697E+08*xs1**3*xs2**6*xst**0 & + +0.25959907471094E+06*xs1**4*xs2**0*xst**5 & + -0.34057704907398E+07*xs1**4*xs2**2*xst**3 & + -0.17848038023478E+05*xs1**4*xs2**4*xst**1 & + -0.29021508562549E+06*xs1**5*xs2**0*xst**4 & + +0.10456945081877E+08*xs1**5*xs2**2*xst**2 & + -0.71012605744803E+08*xs1**5*xs2**4*xst**0 & + -0.64745699046240E+06*xs1**6*xs2**0*xst**3 & + -0.34346142250957E+08*xs1**6*xs2**2*xst**1 & + +0.12578165297978E+06*xs1**7*xs2**0*xst**2 & + +0.18473904269184E+08*xs1**7*xs2**2*xst**0 & + -0.35458625565554E+06*xs1**8*xs2**0*xst**1 & + +0.97231092585162E+07*xs1**9*xs2**0*xst**0 & + -0.97725063032968E+03*xs1**0*xs2**0*xst**10 & + -0.58810552328534E+05*xs1**0*xs2**2*xst**8 & + -0.15097015389582E+06*xs1**0*xs2**4*xst**6 & + +0.28619491235330E+05*xs1**0*xs2**6*xst**4 & + +0.64423406036478E+07*xs1**0*xs2**8*xst**2 & + +0.13304147310031E+05*xs1**0*xs2**10*xst**0 & + +0.24818228591588E+05*xs1**1*xs2**0*xst**9 & + +0.82145427857098E+05*xs1**1*xs2**2*xst**7 & + -0.28560408228532E+07*xs1**1*xs2**4*xst**5 & + +0.17758056545809E+07*xs1**1*xs2**6*xst**3 & + +0.47618501940831E+08*xs1**1*xs2**8*xst**1 & + -0.14362715517470E+06*xs1**2*xs2**0*xst**8 & + +0.87939534136632E+06*xs1**2*xs2**2*xst**6 & + +0.43542816466615E+05*xs1**2*xs2**4*xst**4 & + +0.40855419184907E+08*xs1**2*xs2**6*xst**2 & + +0.15590054335119E+09*xs1**2*xs2**8*xst**0 & + +0.23847828237922E+06*xs1**3*xs2**0*xst**7 & + -0.30988931738056E+07*xs1**3*xs2**2*xst**5 & + +0.81912153955218E+07*xs1**3*xs2**4*xst**3 & + -0.14524552518400E+09*xs1**3*xs2**6*xst**1 & + -0.27542471524966E+06*xs1**4*xs2**0*xst**6 & + +0.27085838951528E+07*xs1**4*xs2**2*xst**4 & + -0.48766162840619E+08*xs1**4*xs2**4*xst**2 & + +0.64814050166329E+09*xs1**4*xs2**6*xst**0 & + +0.10272921778939E+07*xs1**5*xs2**0*xst**5 & + -0.61301714047235E+07*xs1**5*xs2**2*xst**3 & + +0.48355468765097E+07*xs1**5*xs2**4*xst**1 & + -0.16950012608773E+07*xs1**6*xs2**0*xst**4 & + -0.36875319697041E+08*xs1**6*xs2**2*xst**2 & + +0.32375440102365E+09*xs1**6*xs2**4*xst**0 & + +0.20890611536445E+07*xs1**7*xs2**0*xst**3 & + +0.85634774262523E+08*xs1**7*xs2**2*xst**1 & + -0.28453560365440E+07*xs1**8*xs2**0*xst**2 & + -0.70110715851666E+05*xs1**8*xs2**2*xst**0 & + +0.16593108812323E+06*xs1**9*xs2**0*xst**1 & + -0.46099243127663E+07*xs1**10*xs2**0*xst**0 & + -0.12157030586644E+04*xs1**0*xs2**0*xst**11 & + -0.82857116167377E+05*xs1**0*xs2**2*xst**9 & + -0.58451292296010E+06*xs1**0*xs2**4*xst**7 & + +0.11599886074607E+07*xs1**0*xs2**6*xst**5 & + -0.81818449411873E+07*xs1**0*xs2**8*xst**3 & + -0.38544362571641E+08*xs1**0*xs2**10*xst**1 & + +0.13772894688675E+05*xs1**1*xs2**0*xst**10 & + +0.45365215594235E+06*xs1**1*xs2**2*xst**8 & + +0.79988903784077E+06*xs1**1*xs2**4*xst**6 & + +0.35926515007257E+05*xs1**1*xs2**6*xst**4 & + -0.92442595978415E+08*xs1**1*xs2**8*xst**2 & + +0.43271322021484E+08*xs1**1*xs2**10*xst**0 & + -0.17400692445498E+06*xs1**2*xs2**0*xst**9 + vp3=-0.14268059220845E+07*xs1**2*xs2**2*xst**7 & + +0.40545378149964E+07*xs1**2*xs2**4*xst**5 & + +0.17585280543815E+05*xs1**2*xs2**6*xst**3 & + -0.10276063972665E+09*xs1**2*xs2**8*xst**1 & + +0.56807964581015E+06*xs1**3*xs2**0*xst**8 & + +0.18437826095465E+07*xs1**3*xs2**2*xst**6 & + -0.12864944253983E+08*xs1**3*xs2**4*xst**4 & + -0.10451574046722E+09*xs1**3*xs2**6*xst**2 & + -0.43651678669326E+09*xs1**3*xs2**8*xst**0 & + -0.73083658333429E+06*xs1**4*xs2**0*xst**7 & + -0.17056814638312E+05*xs1**4*xs2**2*xst**5 & + +0.59610184323397E+08*xs1**4*xs2**4*xst**3 & + +0.49938980132233E+09*xs1**4*xs2**6*xst**1 & + +0.68167414002953E+06*xs1**5*xs2**0*xst**6 & + -0.59994275353066E+07*xs1**5*xs2**2*xst**4 & + +0.58536371084931E+04*xs1**5*xs2**4*xst**2 & + -0.14136428052005E+10*xs1**5*xs2**6*xst**0 & + +0.95044891506254E+05*xs1**6*xs2**0*xst**5 & + +0.50803779370631E+08*xs1**6*xs2**2*xst**3 & + -0.17596700209434E+05*xs1**6*xs2**4*xst**1 & + +0.24656515735182E+07*xs1**7*xs2**0*xst**4 & + +0.27067874384387E+08*xs1**7*xs2**2*xst**2 & + -0.30519783492194E+09*xs1**7*xs2**4*xst**0 & + +0.99859651431732E+05*xs1**8*xs2**0*xst**3 & + -0.58311937002508E+08*xs1**8*xs2**2*xst**1 & + +0.31058183048947E+07*xs1**9*xs2**0*xst**2 & + +0.33566859753505E+05*xs1**9*xs2**2*xst**0 & + +0.28534012133708E+03*xs1**0*xs2**0*xst**12 & + +0.73181259963006E+05*xs1**0*xs2**2*xst**10 & + +0.30712308016695E+06*xs1**0*xs2**4*xst**8 & + -0.38988311746447E+06*xs1**0*xs2**6*xst**6 & + +0.65071010834709E+04*xs1**0*xs2**8*xst**4 & + +0.33025369570808E+08*xs1**0*xs2**10*xst**2 & + -0.17164906136195E+08*xs1**0*xs2**12*xst**0 & + -0.13913272952356E+05*xs1**1*xs2**0*xst**11 & + -0.33399040011605E+06*xs1**1*xs2**2*xst**9 & + +0.10266852525562E+07*xs1**1*xs2**4*xst**7 & + -0.39836520885698E+07*xs1**1*xs2**6*xst**5 & + +0.34049616900886E+08*xs1**1*xs2**8*xst**3 & + -0.21561729380190E+04*xs1**1*xs2**10*xst**1 & + +0.14552323333248E+06*xs1**2*xs2**0*xst**10 & + +0.59410384696083E+06*xs1**2*xs2**2*xst**8 & + -0.23886244165805E+07*xs1**2*xs2**4*xst**6 & + +0.50371572986824E+07*xs1**2*xs2**6*xst**4 & + +0.96234635335528E+08*xs1**2*xs2**8*xst**2 & + -0.88806690050628E+08*xs1**2*xs2**10*xst**0 & + -0.43369177090809E+06*xs1**3*xs2**0*xst**9 & + +0.33593315021506E+05*xs1**3*xs2**2*xst**7 & + +0.88172686594762E+05*xs1**3*xs2**4*xst**5 & + -0.44813807185195E+08*xs1**3*xs2**6*xst**3 & + +0.11963770299610E+09*xs1**3*xs2**8*xst**1 & + +0.59120204513323E+06*xs1**4*xs2**0*xst**8 & + +0.12298199958256E+06*xs1**4*xs2**2*xst**6 & + +0.18693214990721E+08*xs1**4*xs2**4*xst**4 & + +0.13670141790264E+09*xs1**4*xs2**6*xst**2 & + +0.41735524210803E+09*xs1**4*xs2**8*xst**0 & + -0.11245306922000E+07*xs1**5*xs2**0*xst**7 & + +0.17460051518372E+07*xs1**5*xs2**2*xst**5 & + -0.11089446429012E+09*xs1**5*xs2**4*xst**3 & + -0.58155496949524E+09*xs1**5*xs2**6*xst**1 & + +0.14312315939245E+07*xs1**6*xs2**0*xst**6 & + +0.26916166982085E+06*xs1**6*xs2**2*xst**4 & + +0.10382617150293E+09*xs1**6*xs2**4*xst**2 & + +0.10618975583625E+10*xs1**6*xs2**6*xst**0 & + -0.34896597462504E+07*xs1**7*xs2**0*xst**5 & + -0.50144885137780E+08*xs1**7*xs2**2*xst**3 + vp=vp1+vp2+vp3 + + vps1=42395.535333d0*xep1 + vps2=42395.535333d0*xep2 + + y1=1.d0/(1.d0+exp(ut*(x0-r1))) + y2=1.d0/(1.d0+exp(ut*(x0-r2))) + y12=1.d0/(1.d0+exp(ut2*(x02-r1))) + y22=1.d0/(1.d0+exp(ut2*(x02-r2))) + + vp=vp*xep3*(1-y12)*(1-y22) + voh1=vpb1*(1-y1)+y1*vps1 + voh2=vpb2*(1-y2)+y2*vps2 + + v=v0+vp+voh1+voh2+vhh + + return + end SUBROUTINE wifinBuPokaz + + + + + SUBROUTINE BODC16(V,R1,R2,THETA) + IMPLICIT real(ark) (A-H,O-Z) + DIMENSION FT(69) + + real(ark),parameter :: C0 = 0.0_ark,SCALE = 1.0e-6_ark + integer(ik),parameter :: nv = 69 + real(ark),parameter :: ZERO = 0.0_ark + real(ark),parameter :: RZ = 0.9576257_ark,RHO=75.48992362_ark + real(ark),parameter :: TOANG = 0.5291772_ark + real(ark),parameter :: cv(69) = (/2785.4109260806_ark,-90.0463360612_ark,48.5226385100_ark,& + 201.6994168988_ark,-19.4625405248_ark,217.8639531832_ark,& + -48.9272565544_ark,-76.0803927294_ark,25.9675092231_ark,-65.2206704082_ark,& + 60.7284555026_ark,-386.5173198637_ark,-2.0352745279_ark,3.5405842322_ark,& + -32.1830475213_ark,126.8885218953_ark,60.2606780157_ark,134.6300248947_ark,& + -14.0991224631_ark,560.8792812623_ark,27.8464660146_ark,-67.1464124186_ark,& + -181.5695164733_ark,43.7287769150_ark,-150.7468776877_ark,-103.2652779984_ark,& + -159.6432245839_ark,-24.8956181482_ark,185.4825335893_ark,-231.4775497546_ark,& + -51.9208759775_ark,3.7066140140_ark,-212.4422129941_ark,207.1884490703_ark,& + 383.1659239100_ark,50.8641728660_ark,35.1754939408_ark,127.2280510484_ark,& + -154.4544312699_ark,55.5787967758_ark,282.6216945851_ark,116.5606405651_ark,& + 5.4433254144_ark,-107.1461094167_ark,-173.8895717556_ark,-26.5859674990_ark,& + -560.8756697840_ark,-237.7109212157_ark,143.9462552048_ark,-592.3478209334_ark,& + 0.0_ark,-198.6468835005_ark,-19.9674473372_ark,-14.1731270087_ark,193.4510720304_ark,& + 4.6347021028_ark,32.9502486772_ark,-221.1685318724_ark,26.4090449111_ark,& + -268.432837385_ark,-147.1422366151_ark,133.5465868568_ark,363.9554096142_ark,& + 673.9006484856_ark,214.9454642643_ark,40.7735822438_ark,65.2246188257_ark,& + 173.0708970426_ark,1.9795259929_ark/) + integer(ik) :: i5,i + + THETAeq = (180._ark - RHO)*3.141592654_ark/180._ark + Req= RZ/toang + S1 = R1 - Req + S2 = cos(THETA) - cos(THETAeq) + S3 = R2 - Req + + Y1 = (S1 + S3)/2.0_ark + Y2 = S2 + Y3 = (S1 - S3)/2.0_ark + + DO 88 I5=1,NV + 88 FT(I5)=0.0_ark + + FT(1)=1.0_ark + + FT(2)=Y1 + FT(3)=Y2 + + FT(4)=Y1**2 + FT(5)=Y2**2 + FT(6)=Y3**2 + FT(7)=Y1*Y2 + + FT(8)=Y1**3 + FT(9)=Y2**3 + FT(10)=Y1**2*Y2 + FT(11)=Y2**2*Y1 + FT(12)=Y3**2*Y1 + FT(13)=Y3**2*Y2 + + FT(14)=Y1**4 + FT(15)=Y2**4 + FT(16)=Y3**4 + FT(17)=Y1**3*Y2 + FT(18)=Y2**3*Y1 + FT(19)=Y1**2*Y2**2 + FT(20)=Y1**2*Y3**2 + FT(21)=Y2**2*Y3**2 + FT(22)=Y3**2*Y1*Y2 + + FT(23)=Y1**5 + FT(24)=Y2**5 + FT(25)=Y1**4*Y2 + FT(26)=Y2**4*Y1 + FT(27)=Y3**4*Y1 + FT(28)=Y3**4*Y2 + FT(29)=Y1**3*Y2**2 + FT(30)=Y1**3*Y3**2 + FT(31)=Y2**3*Y1**2 + FT(32)=Y2**3*Y3**2 + FT(33)=Y1**2*Y2*Y3**2 + FT(34)=Y1*Y2**2*Y3**2 + + FT(35)=Y1**6 + FT(36)=Y2**6 + FT(37)=Y3**6 + FT(38)=Y1**5*Y2 + FT(39)=Y2**5*Y1 + FT(40)=Y1**4*Y2**2 + FT(41)=Y2**4*Y1**2 + FT(42)=Y2**4*Y3**2 + FT(43)=Y3**4*Y2**2 + FT(44)=Y1**4*Y3**2 + FT(45)=Y3**4*Y1**2 + FT(46)=Y3**4*Y1*Y2 + FT(47)=Y1**3*Y2**3 + FT(48)=Y2**3*Y1**2*Y3**2 + FT(49)=Y1**3*Y3**2*Y2 + FT(50)=Y2**3*Y3**2*Y1 + FT(51)=Y1**2*Y2**2*Y1**2 + + + FT(52)=Y1**7 + FT(53)=Y2**7 + FT(54)=Y1**6*Y2 + FT(55)=Y2**6*Y1 + FT(56)=Y3**6*Y1 + FT(57)=Y3**6*Y2 + FT(58)=Y1**5*Y2**2 + FT(59)=Y1**5*Y3**2 + FT(60)=Y2**5*Y1**2 + FT(61)=Y2**5*Y3**2 + FT(62)=Y1**4*Y2*Y3**2 + FT(63)=Y1**4*Y2**3 + FT(64)=Y2**4*Y1*Y3**2 + FT(65)=Y2**4*Y1**3 + FT(66)=Y3**4*Y1*Y2**2 + FT(67)=Y3**4*Y2*Y1**2 + FT(68)=Y3**4*Y1**3 + FT(69)=Y3**4*Y2**3 + + V=ZERO + DO 40 I=1,NV + 40 V=V+CV(I)*FT(I) + V=C0+SCALE*V + RETURN + END SUBROUTINE BODC16 + + SUBROUTINE BODC18(V,R1,R2,THETA) + IMPLICIT real(ark) (A-H,O-Z) + integer(ik),parameter :: nv = 117 + DIMENSION FT(nv) + + real(ark),parameter :: C0=0.0_ark,SCALE=1.0e-6_ark + real(ark),parameter :: ZERO = 0.0_ark + real(ark),parameter :: RZ = 0.9576257_ark,RHO = 75.48992362_ark + real(ark),parameter :: TOANG =0.5291772_ark + real(ark),parameter :: cv(nv) = (/2520.8349350538_ark,-91.1209324309_ark,49.9198880161_ark,& + 201.5986877584_ark,-27.0761946057_ark,213.0632778654_ark,-42.3461775982_ark,& + -89.5081758955_ark,3.1590606555_ark,-82.9610483797_ark,91.2462747271_ark,& + -345.6845385214_ark,2.9125633339_ark,-9.2743637228_ark,19.1249589270_ark,& + 126.8439173732_ark,102.4748093797_ark,29.1206937761_ark,-0.4903235370_ark,& + 548.5647508851_ark,57.4425043137_ark,-65.3115364766_ark,-32.7831814238_ark,& + 111.9709105628_ark,-278.4048997815_ark,-231.4930911427_ark,-323.4608284981_ark,& + -98.0602324965_ark,181.1676886771_ark,-282.2900662875_ark,167.5274873935_ark,& + 47.8266275957_ark,-213.7402930366_ark,20.8555467237_ark,169.6474418937_ark,& + -62.1263131255_ark,71.9040085206_ark,72.1511749317_ark,123.9432784777_ark,& + 173.6777915640_ark,58.5107154936_ark,-27.8257872910_ark,99.6002434065_ark,& + -135.2045098416_ark,145.2475743775_ark,-23.3633794048_ark,-599.5375919902_ark,& + -540.4989859645_ark,275.5466454040_ark,-502.8009780288_ark,167.2307803194_ark,& + -109.3097362364_ark,-77.1423552840_ark,492.0803282409_ark,313.6574722992_ark,& + -22.4885664677_ark,141.5175472800_ark,-1134.9499411146_ark,88.6368503668_ark,& + -587.9451428738_ark,-247.5329792460_ark,-4.9333140627_ark,322.2004639448_ark,& + 916.1768044740_ark,479.0204491692_ark,93.9437933859_ark,107.5055433254_ark,& + 0.0_ark,63.1640462956_ark,191.6712842623_ark,1.6032078252_ark,78.8696064123_ark,& + 1.0174252672_ark,-377.6585243760_ark,-192.1212462644_ark,653.6712620983_ark,& + 0.0_ark,261.5131272695_ark,146.4973633837_ark,0.0_ark,-137.1867814770_ark,& + -98.7015480745_ark,0.0_ark,0.0_ark,0.0_ark,0.0_ark,-97.1438825386_ark,0.0_ark,0.0_ark,0.0_ark,0.0_ark,& + 0.0_ark,22.7027546667_ark,0.0_ark,0.0_ark,0.0_ark,-341.9933632553_ark,0.0_ark,0.0_ark,& + -111.8520186501_ark,0.0_ark,0.0_ark,0.0_ark,0.0_ark,-48.2716070600_ark,0.0_ark,0.0_ark,0.0_ark,0.0_ark,& + -5.0447226741_ark,0.0_ark,0.0_ark,0.0_ark,0.0_ark,0.0_ark,0.0_ark,144.1528855579_ark/) + + integer(ik) :: i5,i + + THETAeq = (180._ark - RHO)*3.141592654/180._ark + Req= RZ/toang + S1 = R1 - Req + S2 = cos(THETA) - cos(THETAeq) + S3 = R2 - Req + + Y1 = (S1 + S3)/2.0_ark + Y2 = S2 + Y3 = (S1 - S3)/2.0_ark + +! Potential in Y1,Y2,Y3. Full set of +! derivatives for each order (1-4) and upper terms for others. + + DO 88 I5=1,NV + 88 FT(I5)=0.0_ark + + FT(1)=1.0_ark + + FT(2)=Y1 + FT(3)=Y2 + + FT(4)=Y1**2 + FT(5)=Y2**2 + FT(6)=Y3**2 + FT(7)=Y1*Y2 + + FT(8)=Y1**3 + FT(9)=Y2**3 + FT(10)=Y1**2*Y2 + FT(11)=Y2**2*Y1 + FT(12)=Y3**2*Y1 + FT(13)=Y3**2*Y2 + + FT(14)=Y1**4 + FT(15)=Y2**4 + FT(16)=Y3**4 + FT(17)=Y1**3*Y2 + FT(18)=Y2**3*Y1 + FT(19)=Y1**2*Y2**2 + FT(20)=Y1**2*Y3**2 + FT(21)=Y2**2*Y3**2 + FT(22)=Y3**2*Y1*Y2 + + FT(23)=Y1**5 + FT(24)=Y2**5 + FT(25)=Y1**4*Y2 + FT(26)=Y2**4*Y1 + FT(27)=Y3**4*Y1 + FT(28)=Y3**4*Y2 + FT(29)=Y1**3*Y2**2 + FT(30)=Y1**3*Y3**2 + FT(31)=Y2**3*Y1**2 + FT(32)=Y2**3*Y3**2 + FT(33)=Y1**2*Y2*Y3**2 + FT(34)=Y1*Y2**2*Y3**2 + + FT(35)=Y1**6 + FT(36)=Y2**6 + FT(37)=Y3**6 + FT(38)=Y1**5*Y2 + FT(39)=Y2**5*Y1 + FT(40)=Y1**4*Y2**2 + FT(41)=Y2**4*Y1**2 + FT(42)=Y2**4*Y3**2 + FT(43)=Y3**4*Y2**2 + FT(44)=Y1**4*Y3**2 + FT(45)=Y3**4*Y1**2 + FT(46)=Y3**4*Y1*Y2 + FT(47)=Y1**3*Y2**3 + FT(48)=Y2**3*Y1**2*Y3**2 + FT(49)=Y1**3*Y3**2*Y2 + FT(50)=Y2**3*Y3**2*Y1 + FT(51)=Y1**2*Y2**2*Y1**2 + + + FT(52)=Y1**7 + FT(53)=Y2**7 + FT(54)=Y1**6*Y2 + FT(55)=Y2**6*Y1 + FT(56)=Y3**6*Y1 + FT(57)=Y3**6*Y2 + FT(58)=Y1**5*Y2**2 + FT(59)=Y1**5*Y3**2 + FT(60)=Y2**5*Y1**2 + FT(61)=Y2**5*Y3**2 + FT(62)=Y1**4*Y2*Y3**2 + FT(63)=Y1**4*Y2**3 + FT(64)=Y2**4*Y1*Y3**2 + FT(65)=Y2**4*Y1**3 + FT(66)=Y3**4*Y1*Y2**2 + FT(67)=Y3**4*Y2*Y1**2 + FT(68)=Y3**4*Y1**3 + FT(69)=Y3**4*Y2**3 + FT(70)=Y1**3*Y3**2*Y2**2 + + FT(71)=Y1**8 + FT(72)=Y2**8 + FT(73)=Y3**8 + FT(74)=Y1**7*Y2 + FT(75)=Y2**7*Y1 + FT(76)=Y1**6*Y2**2 + FT(77)=Y1**6*Y3**2 + FT(78)=Y2**6*Y1**2 + FT(79)=Y2**6*Y3**2 + FT(80)=Y3**6*Y1**2 + FT(81)=Y3**6*Y2**2 + FT(82)=Y3**6*Y2*Y1 + FT(83)=Y1**5*Y3**2*Y2 + FT(84)=Y1**5*Y2**3 + FT(85)=Y2**5*Y1**3 + FT(86)=Y2**5*Y3**2*Y1 + FT(87)=Y1**4*Y2**4 + FT(88)=Y1**4*Y3**4 + FT(89)=Y1**4*Y2**2*Y3**2 + FT(90)=Y2**4*Y3**4 + FT(91)=Y2**4*Y3**2*Y1**2 + FT(92)=Y3**4*Y1**2*Y2**2 + FT(93)=Y3**4*Y1*Y2**3 + FT(94)=Y3**4*Y1**3*Y2 + FT(95)=Y1**3*Y2**3*Y3**2 + + FT(96)=Y2**9 + FT(97)=Y2**9*Y1*Y3**4 + FT(98)=Y2**9*Y1**5 + + FT(99)=Y2**10 + FT(100)=Y2**10*Y1**2*Y3**2 + FT(101)=Y2**10*Y3**4 + FT(102)=Y2**10*Y1**4 + FT(103)=Y2**11 + FT(104)=Y2**11*Y1*Y3**2 + FT(105)=Y2**11*Y1**3 + + FT(106)=Y2**12 + FT(107)=Y2**12*Y1**2 + FT(108)=Y2**12*Y3**2 + + FT(109)=Y2**13 + FT(110)=Y2**13*Y1 + + FT(111)=Y2**14 + + FT(112)=Y2**8*Y1**6 + FT(113)=Y2**8*Y3**6 + FT(114)=Y2**8*Y1**4*Y3**2 + FT(115)=Y2**8*Y3**4*Y1**2 + + FT(116)=Y2**7*Y1**7 + FT(117)=Y2**7*Y1**5*Y3**2 + + V=ZERO + DO 40 I=1,NV + 40 V=V+CV(I)*FT(I) +! SCALE AND SHIFT THE ZERO + V=C0+SCALE*V + RETURN + END SUBROUTINE BODC18 + + SUBROUTINE rel(V,R1,R2,THETA) + IMPLICIT real(ark) (A-H,O-Z) + integer(ik),parameter :: nv = 82 + DIMENSION FT(nv) + ! + real(ark),parameter :: ZERO = 0.0_ark + real(ark),parameter :: RZ = 0.9576257_ark, RHO = 75.48992362_ark + real(ark),parameter :: TOANG = 0.5291772_ark + real(ark),parameter :: cv(nv) =(/0.0_ark,0.0_ark,0.0_ark,0.0_ark,0.0_ark,& + 0.0_ark,0.0_ark,0.0_ark,0.0_ark,0.0_ark,-0.0519929240_ark,& + -0.0000574005_ark,-0.0001860844_ark,-0.0006152872_ark,0.0000879624_ark,& + -0.0004932809_ark,-0.0000565213_ark,0.0006886853_ark,-0.0001027470_ark,& + 0.0003081795_ark,0.0001078370_ark,0.0019925277_ark,0.0001286772_ark,& + -0.0004511478_ark,0.0000072157_ark,-0.0004439080_ark,-0.0001416903_ark,& + 0.0000984644_ark,-0.0003092456_ark,-0.0029118771_ark,-0.0000562847_ark,& + 0.0000377062_ark,0.0002610717_ark,0.0000367337_ark,0.0_ark,-0.0002565517_ark,& + 0.0008262448_ark,0.0_ark,-0.0001036317_ark,0.0025090209_ark,0.0002105614_ark,& + -0.0000204982_ark,0.0_ark,-0.0000414402_ark,-0.0000676532_ark,0.0000918240_ark,& + -0.0000400594_ark,0.0_ark,-0.0006468368_ark,0.0001397619_ark,0.0005356017_ark,& + 0.0001585601_ark,-0.0001899817_ark,-0.0015914516_ark,-0.0002822918_ark,& + 0.0_ark,0.0004567782_ark,0.0_ark,0.0001064879_ark,0.0_ark,0.0_ark,0.0_ark,-0.0001250236_ark,& + 0.0000077559_ark,0.0007064063_ark,0.0_ark,0.0_ark,0.0_ark,0.0006102666_ark,-0.0004987995_ark,& + 0.0_ark,-0.0001943536_ark,-0.0002855510_ark,0.0_ark,-0.0002176976_ark,0.0002410759_ark,& + -0.0001644075_ark,-0.0001182853_ark,0.0_ark,0.0_ark,-0.0000272857_ark,0.0_ark/) + integer(ik) :: i5,i + + + THETAeq = (180._ark - RHO)*3.141592654/180._ark + Req= RZ/toang + S1 = R1 - Req + S2 = cos(THETA) - cos(THETAeq) + S3 = R2 - Req + + Y1 = (S1 + S3)/2.0_ark + Y2 = S2 + Y3 = (S1 - S3)/2.0_ark + + DO 88 I5=1,NV + FT(I5)=0.0_ark + 88 continue + FT(11)=1.0_ark + FT(12)=Y1 + FT(13)=Y2 + FT(14)=Y1**2 + FT(15)=Y2**2 + FT(16)=Y3**2 + FT(17)=Y1*Y2 + FT(18)=Y1**3 + FT(19)=Y2**3 + FT(20)=Y1**2*Y2 + FT(21)=Y2**2*Y1 + FT(22)=Y3**2*Y1 + FT(23)=Y3**2*Y2 + FT(24)=Y1**4 + FT(25)=Y2**4 + FT(26)=Y3**4 + FT(27)=Y1**3*Y2 + FT(28)=Y2**3*Y1 + FT(29)=Y1**2*Y2**2 + FT(30)=Y1**2*Y3**2 + FT(31)=Y2**2*Y3**2 + FT(32)=Y3**2*Y1*Y2 + FT(33)=Y1**5 + FT(34)=Y2**5 + FT(35)=Y1**4*Y2 + FT(36)=Y2**4*Y1 + FT(37)=Y3**4*Y1 + FT(38)=Y3**4*Y2 + FT(39)=Y1**3*Y2**2 + FT(40)=Y1**3*Y3**2 + FT(41)=Y2**3*Y1**2 + FT(42)=Y2**3*Y3**2 + FT(43)=Y1**2*Y2*Y3**2 + FT(44)=Y1*Y2**2*Y3**2 + FT(45)=Y1**6 + FT(46)=Y2**6 + FT(47)=Y3**6 + FT(48)=Y1**5*Y2 + FT(49)=Y2**5*Y1 + FT(50)=Y1**4*Y2**2 + FT(51)=Y2**4*Y1**2 + FT(52)=Y2**4*Y3**2 + FT(53)=Y3**4*Y2**2 + FT(54)=Y1**4*Y3**2 + FT(55)=Y3**4*Y1**2 + FT(56)=Y3**4*Y1*Y2 + FT(57)=Y1**3*Y2**3 + FT(58)=Y2**3*Y1**3 + FT(59)=Y1**3*Y3**2*Y2 + FT(60)=Y2**3*Y3**2*Y1 + FT(61)=Y1**2*Y2**2*Y1**2 + FT(62)=Y1**7 + FT(63)=Y2**7 + FT(64)=Y1**6*Y2 + FT(65)=Y2**6*Y1 + FT(66)=Y3**6*Y1 + FT(67)=Y3**6*Y2 + FT(68)=Y1**5*Y2**2 + FT(69)=Y1**5*Y3**2 + FT(70)=Y2**5*Y1**2 + FT(71)=Y2**5*Y3**2 + FT(72)=Y1**4*Y2*Y3**2 + FT(73)=Y1**4*Y2**3 + FT(74)=Y2**4*Y1*Y3**2 + FT(75)=Y2**4*Y1**3 + FT(76)=Y3**4*Y1*Y2**2 + FT(77)=Y3**4*Y2*Y1**2 + FT(78)=Y3**4*Y1**3 + FT(79)=Y3**4*Y2**3 + FT(80)=Y1**3*Y3**2*Y2**2 + FT(81)=Y1**8 + FT(82)=Y2**8 + + V=ZERO + DO 40 I=12,NV + V=V+CV(I)*FT(I) + 40 continue + RETURN + END SUBROUTINE rel + + SUBROUTINE BREITB3lin(VR,X,Y,Z) + IMPLICIT real(ark) (A-H,O-Z) + + real(ark),parameter :: SCALE=1e-6_ark +! This subroutine contains corrections to the water NBO PES due to the BREIT +! term. +! [see for istance HM Quiney et al Chem. Phys. Lett. 290 (1998) 473 , +! Bethe and Salpheter, "Quantum mechanics of one and two-electron atoms"] +! The corrections have been computed on a grid based on the 325 point grid +! from P&S (see J. chem. phys., 106 (1997) 4618). +! Moreover, a few extra points have been added , as well as a cut in the radial +! coordinates (lines 1-2), in order to account for high bending modes. +! The final grid used contains 293 points. +! Then the points have been fitted with a polynomial in X,Y and Z, using a +! Mathematica script. +! The basis set used for the electronic calculations is the set called 'B' +! provided by H.M. Quiney (see Chem. Phys. Lett. ). +! +! Those corrections have been computed by Paolo +! email: paolo@theory.phys.ucl.ac.uk . + +! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +! The inputs are in u.a., and X,Y are the distances of the H atoms from +! the oxygen, and Z is the angle HOH in radiants. The final result is in +! Hartree. + +! %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + +! Potential symmetrical in X,Y,Z. Full set of +! derivatives for each order (1-4) and upper terms for others + + Seq=1.8240445_ark + e=1.809645_ark + h=0.5_ark + + if (x.gt.3.5d0) x=3.5_ark + if (y.gt.3.5d0) y=3.5_ark + + xm=x-y + xp=x+y + xp2=-e+h*xp + zm=-Seq+z + + v1=7577.371974812879+54.16425693884002*xm**2+& + 6.774810680339735*xm**4-0.7125792752605449*xm**6-& + 212.3502737780579*xp2-& + 119.8400228527018*xm**2*xp2-29.18501086262345*xm**4*xp2+& + 221.1271759652365*xp2**2+72.97844564936518*xm**2*xp2**2+& + 89.0829000401668*xm**4*xp2**2-180.6736318109525*xp2**3+& + 321.1679099895901*xm**2*xp2**3-86.9772033725647*xm**4*xp2**3+& + 81.467133012329*xp2**4-890.357807854604*xm**2*xp2**4+& + 57.52112099193129*xp2**5+676.0925261740228*xm**2*xp2**5-& + 58.228375665496*xp2**6+1.323061103513093*zm-& + 0.5270121336782832*xm**2*zm+0.01985434592556156*xp2*& + zm+7.715533877300036*xm**2*xp2*zm-6.229144779356836*xm**4*xp2*& + zm-0.1710351457311522*xp2**2*zm+9.92240371274571*xm**4*xp2**2*& + zm+10.47917821735698*xp2**3*zm-27.67291046310705*xm**2*xp2**4*& + zm+15.42094531691969*xp2**6*zm+7.749223096520598*zm**2-& + 0.2147443261198608*xm**2*zm**2-1.164069372530965*xm**4*zm**2+& + 10.24148015693046*xp2*zm**2-2.364801830233726*xm**2*xp2*zm**2 + v2=3.405435470980123*xm**4*xp2*zm**2+11.53659470986242*xp2**2*& + zm**2+40.71096970108562*xp2**3*zm**2-65.49114275587444*xp2**4*& + zm**2+0.5246601257334035*zm**3+1.025008298074623*xm**2*zm**3+& + 13.57824254391274*xp2*zm**3-7.469419914001589*xp2**2*& + zm**3-33.70757112970705*xp2**3*zm**3+30.20514216972833*xp2**4*& + zm**3-10.53913543447923*zm**4-0.6159136295163627*xm**2*zm**4-& + 19.56431274355461*xp2*zm**4-20.81965238209867*xp2**2*zm**4+& + 5.998958874987758*xp2**3*zm**4-9.44711265431818*zm**5-& + 22.55622148750276*xp2*zm**5+16.30440168684215*xp2**2*& + zm**5+19.20675957512514*zm**6+19.78080962673524*xp2*& + zm**6+8.08923849773384*zm**7-10.68490632273025*zm**8 + + VR=V1+V2 + +! SCALE AND SHIFT THE ZERO + VR=VR*scale + + RETURN + END SUBROUTINE BREITB3lin + + SUBROUTINE PESd2x(VR,x,y,z) + IMPLICIT real(ark) (A-H,O-Z) + +! This subroutine contains corrections to the water NBO PES due to the Darwin +! 2 electrons term. Those corrections have been computed by Gyorgy +! tarczay@para.chem.elte.hu +! Those corrections are computed on the P&S grid of 325 points. +! (see J. chem. phys., 106 (1997) 4618), to which a few x points have been +! added in irder to account to high bending modes. The final grid containd 341 +! points. + +! The input are in u.a., and X,Y are the distances of the H atoms from +! the oxygen, and Z is the angle HOH in radiants. The final result is in +! Hartree. + + Seq=1.8240445_ark + pi = acos(-1.0_ark) + e=1.809645_ark + h=0.5_ark + x1=x + y1=y + if (x.gt.3.5_ark) x1=3.5_ark + if (y.gt.3.5_ark) y1=3.5_ark + + xm=x1-y1 + xp=x1+y1 + xp2=-e+h*xp + zm=-Seq+z + +! Potential symmetrical in S1,S2,S3. Full set of +! derivatives for each order (1-4) and upper terms for others +! + v1=-3263.067522028298_ark-9.17958228916955_ark*xm**2-& + 0.5165611032611932_ark*xm**4-0.5157212949525876_ark*xm**6+& + 18.31161578215203_ark*xp2+& + 30.14193751791963_ark*xm**2*xp2-13.62543868575853_ark*xm**4*xp2-& + 43.37232019119388_ark*xp2**2-50.50353364079294_ark*xm**2*xp2**2+& + 70.36441193443143_ark*xm**4*xp2**2+27.43935454999898_ark*xp2**3+& + 123.751990625258_ark*xm**2*xp2**3-76.80240321256033_ark*xm**4*xp2**3-& + 9.50017804016001_ark*xp2**4-363.4487347625543_ark*xm**2*xp2**4+& + 113.1940248029751_ark*xp2**5+376.6560011408163_ark*xm**2*xp2**5-& + 164.6523756673548_ark*xp2**6+9.16256842998227_ark*zm& + -1.22230095639504_ark*xm**2*zm+1.33032571356463_ark*xp2*& + zm-0.94822119654751_ark*xm**2*xp2*zm+0.7645470802285307_ark*xm**4*xp2*& + zm-11.77270680473595_ark*xp2**2*zm-0.4065994514809928_ark*xm**4*xp2**2*& + zm-2.113651214829342_ark*xp2**3*zm-3.653921741665064_ark*xm**2*xp2**4*& + zm+26.53983199106825_ark*xp2**6*zm+3.099164302936567_ark*zm**2 + v2=-0.4668245990549825_ark*xm**2*zm**2+0.05845413180128318_ark*xm**4*zm**2& + +2.708722250876111_ark*xp2*zm**2-2.578482367020144_ark*xm**2*xp2*zm**2-& + 0.1605392233404811_ark*xm**4*xp2*zm**2-10.57780429022803_ark*xp2**2*& + zm**2-3.496293826717189_ark*xp2**3*zm**2+23.46280699747645_ark*xp2**4*& + zm**2+1.8547816858377_ark*zm**3-0.4003662844685243_ark*xm**2*zm**3+& + 3.040229985315839_ark*xp2*zm**3-4.955739113923876_ark*xp2**2*& + zm**3+14.05364889791468_ark*xp2**3*zm**3-21.6926320924828_ark*xp2**4*& + zm**3-1.321464834042384_ark*zm**4+2.298844571392118_ark*xm**2*zm**4-& + 2.633405421645483_ark*xp2*zm**4+20.97178840867901_ark*xp2**2*& + zm**4-32.18658937476802_ark*xp2**3*zm**4-0.5992225949734171_ark*zm**5+& + 2.059827452250273_ark*xp2*zm**5+0.6453850286056735_ark*xp2**2*& + zm**5-0.4620689505336259_ark*zm**6+0.7465042626807512_ark*xp2*& + zm**6-0.1254018119377959_ark*zm**7+0.01947721364782498_ark*zm**8 + + VR=V1+V2 + +! SCALE AND SHIFT THE ZERO + VR=VR*1.0e-6_ark + RETURN + END SUBROUTINE PESd2x + + SUBROUTINE PESleq6(V1,x,y,z) + IMPLICIT real(ark) (A-H,O-Z) + + V1=-3514.850376005703_ark+1.189315215135138_ark*(x-y)**2+& + 0.824157459531989_ark*(x-y)**4+0.03853108456851828_ark*(x-y)**6+& + 12.83265590340491_ark*(-1.809659_ark+0.5_ark*(x+y))-& + 9.51736455454466_ark*(x-y)**2*(-1.809659_ark+0.5_ark*(x+y))-& + 3.027576695974858_ark*(x-y)**4*(-1.809659_ark+0.5_ark*(x+y))+& + 10.94033338777717_ark*(-1.809659_ark+0.5_ark*(x+y))**2+& + 15.53332877554612_ark*(x-y)**2*(-1.809659_ark+0.5_ark*(x+y))**2+& + 6.063907309056958_ark*(x-y)**4*(-1.809659_ark+0.5_ark*(x+y))**2-& + 13.79644533708051_ark*(-1.809659_ark+0.5_ark*(x+y))**3-& + 26.67549601926293_ark*(x-y)**2*(-1.809659_ark+0.5_ark*(x+y))**3-& + 6.200836894255189_ark*(x-y)**4*(-1.809659_ark+0.5_ark*(x+y))**3+& + 5.688103460541242_ark*(-1.809659_ark+0.5_ark*(x+y))**4+& + 52.9835500898771_ark*(x-y)**2*(-1.809659_ark+0.5_ark*(x+y))**4-& + 11.88910471926647_ark*(-1.809659_ark+0.5_ark*(x+y))**5-& + 43.99657824332825_ark*(x-y)**2*(-1.809659_ark+0.5_ark*(x+y))**5+& + 15.874512160015_ark*(-1.809659_ark+0.5*(x+y))**6-& + 8.60706112101134_ark*(-1.824045_ark+z)+& + 1.264485336667462_ark*(x-y)**2*(-1.824045_ark+z)-& + 0.915127202947929_ark*(-1.809659_ark+0.5_ark*(x+y))*(-1.824045_ark+z) + v1=v1+ 0.6556566908758441_ark*(x-y)**2*(-1.809659_ark+0.5_ark*(x+y))*& + (-1.824045_ark+z)-& + 0.813078328219753_ark*(x-y)**4*(-1.809659_ark+0.5_ark*(x+y))*& + (-1.824045_ark+z)+& + 12.42234678727481_ark*(-1.809659_ark+0.5_ark*(x+y))**2*& + (-1.824045_ark+z)+& + 2.805488560712774_ark*(x-y)**4*(-1.809659_ark+0.5_ark*(x+y))**2*& + (-1.824045_ark+z)-& + 4.937250627623143_ark*(-1.809659_ark+0.5_ark*(x+y))**3*& + (-1.824045_ark+z)-& + 3.095201035295474_ark*(x-y)**2*(-1.809659_ark+0.5_ark*(x+y))**4*& + (-1.824045_ark+z)+& + 18.85309150691318_ark*(-1.809659_ark+0.5_ark*(x+y))**6*& + (-1.824045_ark+z)-& + 3.209703208057476_ark*(-1.824045_ark+z)**2+& + 0.5360421552708203_ark*(x-y)**2*(-1.824045_ark+z)**2-& + 0.263467844585989_ark*(x-y)**4*(-1.824045_ark+z)**2-& + 1.13298516075929_ark*(-1.809659_ark+0.5_ark*(x+y))*(-1.824045_ark+z)**2 + v1=v1- 0.06909229322445753_ark*(x-y)**2*(-1.809659_ark+0.5_ark*(x+y))*& + (-1.824045_ark+z)**2+& + 1.649063526503709_ark*(x-y)**4*(-1.809659_ark+0.5_ark*(x+y))*& + (-1.824045_ark+z)**2+& + 3.603611347474725_ark*(-1.809659_ark+0.5_ark*(x+y))**2*& + (-1.824045_ark+z)**2+& + 3.757418764813337_ark*(-1.809659_ark+0.5_ark*(x+y))**3*& + (-1.824045_ark+z)**2+& + 4.607672502246032_ark*(-1.809659_ark+0.5_ark*(x+y))**4*& + (-1.824045_ark+z)**2-& + 0.7490414640610651_ark*(-1.824045_ark+z)**3-& + 0.0888181500794012_ark*(x-y)**2*(-1.824045_ark+z)**3-& + 5.334303151299991_ark*(-1.809659_ark+0.5_ark*(x+y))*& + (-1.824045_ark+z)**3+& + 1.37948603262339_ark*(-1.809659_ark+0.5_ark*(x+y))**2*& + (-1.824045_ark+z)**3+& + 11.24395154910416_ark*(-1.809659_ark+0.5_ark*(x+y))**3*& + (-1.824045_ark+z)**3 -& + 17.85690001161674_ark*(-1.809659_ark+0.5_ark*(x+y))**4*(-1.824045_ark+z)**3 + v1=v1+ 0.7694433624551493_ark*(-1.824045_ark+z)**4-& + 0.939662303404418_ark*(x-y)**2*(-1.824045_ark+z)**4-& + 2.296000209594694_ark*(-1.809659_ark+0.5_ark*(x+y))*& + (-1.824045_ark+z)**4-& + 4.514249057965571_ark*(-1.809659_ark+0.5_ark*(x+y))**2*& + (-1.824045_ark+z)**4-& + 2.324765391545952_ark*(-1.809659_ark+0.5_ark*(x+y))**3*& + (-1.824045_ark+z)**4+& + 0.223711667169141_ark*(-1.824045_ark+z)**5+& + 1.164515013150094_ark*(-1.809659_ark+0.5_ark*(x+y))*& + (-1.824045_ark+z)**5-& + 2.825913168656484_ark*(-1.809659_ark+0.5_ark*(x+y))**2*& + (-1.824045_ark+z)**5+& + 0.4811142779617512_ark*(-1.824045_ark+z)**6+& + 1.292817090808966_ark*(-1.809659_ark+0.5_ark*(x+y))*& + (-1.824045_ark+z)**6+& + 0.1657130839026308_ark*(-1.824045_ark+z)**7-& + 0.02192338698614548_ark*(-1.824045_ark+z)**8 + + v1=v1/1000000.0_ark + RETURN + END SUBROUTINE PESleq6 + + + SUBROUTINE cvps(V,rij1,rij2,rij3) + implicit real(ark) (a-h,o-z) + integer(ik) :: i,j +! +! pes for h2o, +! Harry Partridge and David W. Schwenke, J. Chem. Phys., +! submitted Nov. 8, 1996. +! rij(i,1)& rij(i,2) are oh distances in au +! rij(i,3) is hoh angle in rad +! v(i) is pes in au +! n is number of geometries +! mass dependent factors are included. the nuclear masses +! should be passed to this program using the array xm in +! common potmcm. xm(1) is the +! mass of the hydrogen associated with rij(i,1), and xm(2) +! is the mass of the hydrogen associated with rij(i,2). +! all masses are in au. +! + + ! + ! two body parameters + ! + ! + real(ark) :: reoh,thetae,b1,roh,alphaoh,deoh,phh1,phh2 + real(ark) :: f5z,fbasis,fcore,frest + + + real(ark) :: c5z(245),cbasis(245),ccore(245),& + crest(245),fmat(15,3),cmass(9),rad + ! + integer(ik) :: idxm(9,3),idx(245,3) + + !data idxm/1,2,1,1,3,2,1,2,1,& + ! 2,1,1,3,1,2,2,1,1, & + ! 1,1,2,1,1,1,2,2,3/ + +! common/potrot/fact1,fact2,c1,s1,icoord,xm(2),xmx,iperm +! $$$ common/potmcm/xm(2) +! +! expansion indicies +! + !integer(ik) :: ifirst = 1 + !integer(ik),save :: ifirst = 0 + + + reoh = 0.958649_ark + thetae=104.3475_ark + b1=2.0_ark + roh=0.9519607159623009_ark + alphaoh=2.587949757553683_ark + deoh=42290.92019288289_ark + phh1=16.94879431193463_ark + phh2=12.66426998162947_ark + + f5z=0 + fbasis=0 + fcore=-1.0_ark + frest=0 +! +! expansion coefficients for 5z ab initio data +! + c5z(1:45)=(/ & + 4.2278462684916e+04_ark, 4.5859382909906e-02_ark, 9.4804986183058e+03_ark, & + 7.5485566680955e+02_ark, 1.9865052511496e+03_ark, 4.3768071560862e+02_ark, & + 1.4466054104131e+03_ark, 1.3591924557890e+02_ark,-1.4299027252645e+03_ark, & + 6.6966329416373e+02_ark, 3.8065088734195e+03_ark,-5.0582552618154e+02_ark, & + -3.2067534385604e+03_ark, 6.9673382568135e+02_ark, 1.6789085874578e+03_ark, & + -3.5387509130093e+03_ark,-1.2902326455736e+04_ark,-6.4271125232353e+03_ark, & + -6.9346876863641e+03_ark,-4.9765266152649e+02_ark,-3.4380943579627e+03_ark, & + 3.9925274973255e+03_ark,-1.2703668547457e+04_ark,-1.5831591056092e+04_ark, & + 2.9431777405339e+04_ark, 2.5071411925779e+04_ark,-4.8518811956397e+04_ark, & + -1.4430705306580e+04_ark, 2.5844109323395e+04_ark,-2.3371683301770e+03_ark, & + 1.2333872678202e+04_ark, 6.6525207018832e+03_ark,-2.0884209672231e+03_ark, & + -6.3008463062877e+03_ark, 4.2548148298119e+04_ark, 2.1561445953347e+04_ark, & + -1.5517277060400e+05_ark, 2.9277086555691e+04_ark, 2.6154026873478e+05_ark, & + -1.3093666159230e+05_ark,-1.6260425387088e+05_ark, 1.2311652217133e+05_ark, & + -5.1764697159603e+04_ark, 2.5287599662992e+03_ark, 3.0114701659513e+04_ark/) + + c5z(46:90)=(/ & + -2.0580084492150e+03_ark, 3.3617940269402e+04_ark, 1.3503379582016e+04_ark, & + -1.0401149481887e+05_ark,-6.3248258344140e+04_ark, 2.4576697811922e+05_ark, & + 8.9685253338525e+04_ark,-2.3910076031416e+05_ark,-6.5265145723160e+04_ark, & + 8.9184290973880e+04_ark,-8.0850272976101e+03_ark,-3.1054961140464e+04_ark, & + -1.3684354599285e+04_ark, 9.3754012976495e+03_ark,-7.4676475789329e+04_ark, & + -1.8122270942076e+05_ark, 2.6987309391410e+05_ark, 4.0582251904706e+05_ark, & + -4.7103517814752e+05_ark,-3.6115503974010e+05_ark, 3.2284775325099e+05_ark, & + 1.3264691929787e+04_ark, 1.8025253924335e+05_ark,-1.2235925565102e+04_ark, & + -9.1363898120735e+03_ark,-4.1294242946858e+04_ark,-3.4995730900098e+04_ark, & + 3.1769893347165e+05_ark, 2.8395605362570e+05_ark,-1.0784536354219e+06_ark, & + -5.9451106980882e+05_ark, 1.5215430060937e+06_ark, 4.5943167339298e+05_ark, & + -7.9957883936866e+05_ark,-9.2432840622294e+04_ark, 5.5825423140341e+03_ark, & + 3.0673594098716e+03_ark, 8.7439532014842e+04_ark, 1.9113438435651e+05_ark, & + -3.4306742659939e+05_ark,-3.0711488132651e+05_ark, 6.2118702580693e+05_ark, & + -1.5805976377422e+04_ark,-4.2038045404190e+05_ark, 3.4847108834282e+05_ark/) + + c5z(91:135)=(/ & + -1.3486811106770e+04_ark, 3.1256632170871e+04_ark, 5.3344700235019e+03_ark, & + 2.6384242145376e+04_ark, 1.2917121516510e+05_ark,-1.3160848301195e+05_ark, & + -4.5853998051192e+05_ark, 3.5760105069089e+05_ark, 6.4570143281747e+05_ark, & + -3.6980075904167e+05_ark,-3.2941029518332e+05_ark,-3.5042507366553e+05_ark, & + 2.1513919629391e+03_ark, 6.3403845616538e+04_ark, 6.2152822008047e+04_ark, & + -4.8805335375295e+05_ark,-6.3261951398766e+05_ark, 1.8433340786742e+06_ark, & + 1.4650263449690e+06_ark,-2.9204939728308e+06_ark,-1.1011338105757e+06_ark, & + 1.7270664922758e+06_ark, 3.4925947462024e+05_ark,-1.9526251371308e+04_ark, & + -3.2271030511683e+04_ark,-3.7601575719875e+05_ark, 1.8295007005531e+05_ark, & + 1.5005699079799e+06_ark,-1.2350076538617e+06_ark,-1.8221938812193e+06_ark, & + 1.5438780841786e+06_ark,-3.2729150692367e+03_ark, 1.0546285883943e+04_ark, & + -4.7118461673723e+04_ark,-1.1458551385925e+05_ark, 2.7704588008958e+05_ark, & + 7.4145816862032e+05_ark,-6.6864945408289e+05_ark,-1.6992324545166e+06_ark, & + 6.7487333473248e+05_ark, 1.4361670430046e+06_ark,-2.0837555267331e+05_ark, & + 4.7678355561019e+05_ark,-1.5194821786066e+04_ark,-1.1987249931134e+05_ark/) + + + c5z(136:180)=(/ & + 1.3007675671713e+05_ark, 9.6641544907323e+05_ark,-5.3379849922258e+05_ark, & + -2.4303858824867e+06_ark, 1.5261649025605e+06_ark, 2.0186755858342e+06_ark, & + -1.6429544469130e+06_ark,-1.7921520714752e+04_ark, 1.4125624734639e+04_ark, & + -2.5345006031695e+04_ark, 1.7853375909076e+05_ark,-5.4318156343922e+04_ark, & + -3.6889685715963e+05_ark, 4.2449670705837e+05_ark, 3.5020329799394e+05_ark, & + 9.3825886484788e+03_ark,-8.0012127425648e+05_ark, 9.8554789856472e+04_ark, & + 4.9210554266522e+05_ark,-6.4038493953446e+05_ark,-2.8398085766046e+06_ark, & + 2.1390360019254e+06_ark, 6.3452935017176e+06_ark,-2.3677386290925e+06_ark, & + -3.9697874352050e+06_ark,-1.9490691547041e+04_ark, 4.4213579019433e+04_ark, & + 1.6113884156437e+05_ark,-7.1247665213713e+05_ark,-1.1808376404616e+06_ark, & + 3.0815171952564e+06_ark, 1.3519809705593e+06_ark,-3.4457898745450e+06_ark, & + 2.0705775494050e+05_ark,-4.3778169926622e+05_ark, 8.7041260169714e+03_ark, & + 1.8982512628535e+05_ark,-2.9708215504578e+05_ark,-8.8213012222074e+05_ark, & + 8.6031109049755e+05_ark, 1.0968800857081e+06_ark,-1.0114716732602e+06_ark, & + 1.9367263614108e+05_ark, 2.8678295007137e+05_ark,-9.4347729862989e+04_ark/) + + c5z(181:225)=(/ & + 4.4154039394108e+04_ark, 5.3686756196439e+05_ark, 1.7254041770855e+05_ark, & + -2.5310674462399e+06_ark,-2.0381171865455e+06_ark, 3.3780796258176e+06_ark, & + 7.8836220768478e+05_ark,-1.5307728782887e+05_ark,-3.7573362053757e+05_ark, & + 1.0124501604626e+06_ark, 2.0929686545723e+06_ark,-5.7305706586465e+06_ark, & + -2.6200352535413e+06_ark, 7.1543745536691e+06_ark,-1.9733601879064e+04_ark, & + 8.5273008477607e+04_ark, 6.1062454495045e+04_ark,-2.2642508675984e+05_ark, & + 2.4581653864150e+05_ark,-9.0376851105383e+05_ark,-4.4367930945690e+05_ark, & + 1.5740351463593e+06_ark, 2.4563041445249e+05_ark,-3.4697646046367e+03_ark, & + -2.1391370322552e+05_ark, 4.2358948404842e+05_ark, 5.6270081955003e+05_ark, & + -8.5007851251980e+05_ark,-6.1182429537130e+05_ark, 5.6690751824341e+05_ark, & + -3.5617502919487e+05_ark,-8.1875263381402e+02_ark,-2.4506258140060e+05_ark, & + 2.5830513731509e+05_ark, 6.0646114465433e+05_ark,-6.9676584616955e+05_ark, & + 5.1937406389690e+05_ark, 1.7261913546007e+05_ark,-1.7405787307472e+04_ark, & + -3.8301842660567e+05_ark, 5.4227693205154e+05_ark, 2.5442083515211e+06_ark, & + -1.1837755702370e+06_ark,-1.9381959088092e+06_ark,-4.0642141553575e+05_ark/) + + + c5z(226:245)=(/ & + 1.1840693827934e+04_ark,-1.5334500255967e+05_ark, 4.9098619510989e+05_ark, & + 6.1688992640977e+05_ark, 2.2351144690009e+05_ark,-1.8550462739570e+06_ark, & + 9.6815110649918e+03_ark,-8.1526584681055e+04_ark,-8.0810433155289e+04_ark, & + 3.4520506615177e+05_ark, 2.5509863381419e+05_ark,-1.3331224992157e+05_ark, & + -4.3119301071653e+05_ark,-5.9818343115856e+04_ark, 1.7863692414573e+03_ark, & + 8.9440694919836e+04_ark,-2.5558967650731e+05_ark,-2.2130423988459e+04_ark, & + 4.4973674518316e+05_ark,-2.2094939343618e+05_ark/) +! +! expansion coefficients for basis correction +! + cbasis(1:45)=(/ & + 6.9770019624764e-04_ark,-2.4209870001642e+01_ark, 1.8113927151562e+01_ark, & + 3.5107416275981e+01_ark,-5.4600021126735e+00_ark,-4.8731149608386e+01_ark, & + 3.6007189184766e+01_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + -7.7178474355102e+01_ark,-3.8460795013977e+01_ark,-4.6622480912340e+01_ark, & + 5.5684951167513e+01_ark, 1.2274939911242e+02_ark,-1.4325154752086e+02_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark,-6.0800589055949e+00_ark, & + 8.6171499453475e+01_ark,-8.4066835441327e+01_ark,-5.8228085624620e+01_ark, & + 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0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark,-7.8571336480000e+01_ark, & + 5.2434353250000e+01_ark, 7.7696745000000e+01_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 1.7799123760000e+02_ark, 1.4564532380000e+02_ark, 2.2347226000000e+02_ark/) + + crest(46:90)= (/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark,-4.3823284100000e+02_ark,-7.2846553000000e+02_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark,-2.6752313750000e+02_ark, 3.6170310000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/) + + crest(91:135) = (/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/) + + + crest(136:180)=(/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/) + + + crest(181:225)=(/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/) + + + crest(226:245)=(/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/) +! +! expansion indicies for mass correction +! +! +! expansion coefficients for mass correction +! + cmass = (/ -8.3554183e+00_ark,3.7036552e+01_ark,-5.2722136e+00_ark,& + 1.6843857e+01_ark,-7.0929741e+01_ark,5.5380337e+00_ark,-2.9962997e+01_ark,& + 1.3637682e+02_ark,-3.0530195e+00_ark/) + + + idxm = reshape( & + (/1,2,1,1,3,2,1,2,1,& + 2,1,1,3,1,2,2,1,1, & + 1,1,2,1,1,1,2,2,3/),(/9,3/)) + + idx(1:245,1) = (/ & + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, & + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & + 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & + 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, & + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & + 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4, 4, 4, 4, 4, 4, & + 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, & + 6, 6, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, & + 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 5, 5, & + 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, & + 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, & + 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 9, 9, & + 9, 9, 9, 9, 9/) + ! + idx(1:245,2) = (/ & + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& + 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& + 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2,& + 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3,& + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& + 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3, 3, 3, 3, 3, 3, 3, 3,& + 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1,& + 1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3,& + 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 4, 4,& + 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2,& + 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4,& + 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 1, 1,& + 1, 1, 1, 1, 1/) + ! + idx(1:245,3)=(/ & + 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13,14,15, 1, 2, 3, 4, 5,& + 6, 7, 8, 9,10,11,12,13,14, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,& + 12,13, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13, 1, 2, 3, 4, 5,& + 6, 7, 8, 9,10,11,12, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12, 1,& + 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,& + 11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8,& + 9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9,10, 1, 2, 3, 4, 5, 6, 7, 8,& + 9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9,& + 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2,& + 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6,& + 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3,& + 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2,& + 3, 4, 5, 6, 7/) + + + !save + !ifirst = 0 + !if(ifirst.eq.0)then + ! ifirst=1 + 1 format(/1x,'pes for h2o',& + /1x,'by Harry Partridge and David W. Schwenke',& + /1x,'submitted to J. Chem. Phys. Nov. 8, 1996') + 56 format(/1x,'parameters before adjustment') + 55 format(/1x,'two body potential parameters:',& + /1x,'hh: phh1 = ',f10.1,' phh2 = ',f5.2,& + /1x,'oh: deoh = ',f10.1,' alpha = ',f7.4,& + ' re = ',f7.4) + 4 format(/1x,'three body parameters:',& + /1x,'reoh = ',f10.4,' thetae = ',f10.4,& + /1x,'betaoh = ',f10.4,& + /1x,' i j k',7x,'c5z',9x,'cbasis',10x,'ccore',& + 10x,'crest') + do 2 i=1,245 + 2 continue +! +! remove mass correction from vrest +! + xmh=1836.152697_ark + xmhi=1.0_ark/xmh + xmd=3670.483031_ark + fact=1._ark/((1._ark/xmd)-(1._ark/xmh)) + 65 format(/1x,'parameters for delta v hdo ',& + /1x,' i j k') + do 60 i=1,9 + cmass(i)=cmass(i)*fact + corr=cmass(i)*xmhi + if(idxm(i,1).eq.idxm(i,2))corr=corr*0.5_ark + do 61 j=1,245 + if(idx(j,1).eq.idxm(i,1).and.idx(j,2).eq.idxm(i,2).and.& + idx(j,3).eq.idxm(i,3))then + crest(j)=crest(j)-corr + go to 62 + end if + 61 continue + 62 continue + do 63 j=1,245 + if(idx(j,2).eq.idxm(i,1).and.idx(j,1).eq.idxm(i,2).and.& + idx(j,3).eq.idxm(i,3))then + crest(j)=crest(j)-corr + go to 64 + end if + 63 continue + 64 continue + 60 continue + xm1=1._ark/1836.152697_ark + xm2=1._ark/1836.152697_ark +! +! adjust parameters using scale factors +! + 57 format(/1x,'adjusting parameters using scale factors ',& + /1x,'f5z = ',f11.8, & + /1x,'fbasis = ',f11.8, & + /1x,'fcore = ',f11.8, & + /1x,'frest = ',f11.8) + phh1=phh1*f5z + deoh=deoh*f5z + do 59 i=1,245 + c5z(i)=f5z*c5z(i)+fbasis*cbasis(i)+fcore*ccore(i)& + +frest*crest(i) + 59 continue + 58 format(/1x,'three body parameters:', & + /1x,'reoh = ',f10.4,' thetae = ',f10.4,& + /1x,'betaoh = ',f10.4, & + /1x,' i j k cijk', & + /(1x,3i5,1pe15.7)) + do 66 i=1,9 + cmass(i)=cmass(i)*frest + 66 continue + 76 format(/1x,'mass correction factors ',& + /1x,' i j k cijk', & + /(1x,3i5,1pe15.7)) +! +! convert parameters from 1/cm, angstrom to a.u. +! + reoh=reoh/0.529177249_ark + b1=b1*0.529177249_ark*0.529177249_ark + do 3 i=1,245 + c5z(i)=c5z(i)*4.556335e-6_ark + 3 continue + do 67 i=1,9 + cmass(i)=cmass(i)*4.556335e-6_ark + 67 continue + rad=acos(-1.0_ark)/180.0_ark + ce=cos(thetae*rad) + phh1=phh1*exp(phh2) + phh1=phh1*4.556335e-6_ark + phh2=phh2*0.529177249_ark + deoh=deoh*4.556335e-6_ark + roh=roh/0.529177249_ark + alphaoh=alphaoh*0.529177249_ark + c5z(1)=c5z(1)*2.0_ark + !end if + x1=(rij1-reoh)/reoh + x2=(rij2-reoh)/reoh + x3=cos(rij3)-ce + rhh=sqrt(rij1**2+rij2**2 & + -2._ark*rij1*rij2*cos(rij3)) + vhh=phh1*exp(-phh2*rhh) + ex=exp(-alphaoh*(rij1-roh)) + voh1=deoh*ex*(ex-2._ark) + ex=exp(-alphaoh*(rij2-roh)) + voh2=deoh*ex*(ex-2._ark) + fmat(1,1)=1._ark + fmat(1,2)=1._ark + fmat(1,3)=1._ark + do 10 j=2,15 + fmat(j,1)=fmat(j-1,1)*x1 + fmat(j,2)=fmat(j-1,2)*x2 + fmat(j,3)=fmat(j-1,3)*x3 + 10 continue + v=0 + do 12 j=2,245 + term=c5z(j)*(fmat(idx(j,1),1)*fmat(idx(j,2),2)& + +fmat(idx(j,2),1)*fmat(idx(j,1),2))& + *fmat(idx(j,3),3) + v=v+term + 12 continue + v1=0 + v2=0 + do 13 j=1,9 + v1=v1+cmass(j)*fmat(idxm(j,1),1)*fmat(idxm(j,2),2)& + *fmat(idxm(j,3),3) + v2=v2+cmass(j)*fmat(idxm(j,2),1)*fmat(idxm(j,1),2)& + *fmat(idxm(j,3),3) + 13 continue + v=v+xm1*v1+xm2*v2 + + v=v*exp(-b1*((rij1-reoh)**2+(rij2-reoh)**2))& + +c5z(1)& + +voh1+voh2+vhh + + return + end SUBROUTINE cvps + + + SUBROUTINE cvps_0(V,rij1,rij2,rij3) + implicit real(ark) (a-h,o-z) + integer(ik) :: i,j +! +! pes for h2o, +! Harry Partridge and David W. Schwenke, J. Chem. Phys., +! submitted Nov. 8, 1996. +! rij(i,1)& rij(i,2) are oh distances in au +! rij(i,3) is hoh angle in rad +! v(i) is pes in au +! n is number of geometries +! mass dependent factors are included. the nuclear masses +! should be passed to this program using the array xm in +! common potmcm. xm(1) is the +! mass of the hydrogen associated with rij(i,1), and xm(2) +! is the mass of the hydrogen associated with rij(i,2). +! all masses are in au. +! + real(ark) :: c5z(245),cbasis(245),ccore(245),& + crest(245),fmat(15,3),cmass(9),rad + ! + integer(ik) :: idxm(9,3),idx(245,3) +! common/potrot/fact1,fact2,c1,s1,icoord,xm(2),xmx,iperm +! $$$ common/potmcm/xm(2) +! +! expansion indicies +! + integer(ik),save :: ifirst = 0 + + data (idx(i,1),i=1,245)/ & + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, & + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & + 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & + 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, & + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & + 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4, 4, 4, 4, 4, 4, & + 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, & + 6, 6, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, & + 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 5, 5, & + 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, & + 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, & + 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 9, 9, & + 9, 9, 9, 9, 9/ + data (idx(i,2),i=1,245)/ & + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& + 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& + 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2,& + 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3,& + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& + 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3, 3, 3, 3, 3, 3, 3, 3,& + 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1,& + 1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3,& + 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 4, 4,& + 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2,& + 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4,& + 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 1, 1,& + 1, 1, 1, 1, 1/ + data (idx(i,3),i=1,245)/ & + 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13,14,15, 1, 2, 3, 4, 5,& + 6, 7, 8, 9,10,11,12,13,14, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,& + 12,13, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13, 1, 2, 3, 4, 5,& + 6, 7, 8, 9,10,11,12, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12, 1,& + 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,& + 11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8,& + 9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9,10, 1, 2, 3, 4, 5, 6, 7, 8,& + 9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9,& + 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2,& + 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6,& + 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3,& + 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2,& + 3, 4, 5, 6, 7/ +! +! expansion coefficients for 5z ab initio data +! + data (c5z(i),i=1,45)/ & + 4.2278462684916e+04_ark, 4.5859382909906e-02_ark, 9.4804986183058e+03_ark, & + 7.5485566680955e+02_ark, 1.9865052511496e+03_ark, 4.3768071560862e+02_ark, & + 1.4466054104131e+03_ark, 1.3591924557890e+02_ark,-1.4299027252645e+03_ark, & + 6.6966329416373e+02_ark, 3.8065088734195e+03_ark,-5.0582552618154e+02_ark, & + -3.2067534385604e+03_ark, 6.9673382568135e+02_ark, 1.6789085874578e+03_ark, & + -3.5387509130093e+03_ark,-1.2902326455736e+04_ark,-6.4271125232353e+03_ark, & + -6.9346876863641e+03_ark,-4.9765266152649e+02_ark,-3.4380943579627e+03_ark, & + 3.9925274973255e+03_ark,-1.2703668547457e+04_ark,-1.5831591056092e+04_ark, & + 2.9431777405339e+04_ark, 2.5071411925779e+04_ark,-4.8518811956397e+04_ark, & + -1.4430705306580e+04_ark, 2.5844109323395e+04_ark,-2.3371683301770e+03_ark, & + 1.2333872678202e+04_ark, 6.6525207018832e+03_ark,-2.0884209672231e+03_ark, & + -6.3008463062877e+03_ark, 4.2548148298119e+04_ark, 2.1561445953347e+04_ark, & + -1.5517277060400e+05_ark, 2.9277086555691e+04_ark, 2.6154026873478e+05_ark, & + -1.3093666159230e+05_ark,-1.6260425387088e+05_ark, 1.2311652217133e+05_ark, & + -5.1764697159603e+04_ark, 2.5287599662992e+03_ark, 3.0114701659513e+04_ark/ + + data (c5z(i),i=46,90)/ & + -2.0580084492150e+03_ark, 3.3617940269402e+04_ark, 1.3503379582016e+04_ark, & + -1.0401149481887e+05_ark,-6.3248258344140e+04_ark, 2.4576697811922e+05_ark, & + 8.9685253338525e+04_ark,-2.3910076031416e+05_ark,-6.5265145723160e+04_ark, & + 8.9184290973880e+04_ark,-8.0850272976101e+03_ark,-3.1054961140464e+04_ark, & + -1.3684354599285e+04_ark, 9.3754012976495e+03_ark,-7.4676475789329e+04_ark, & + -1.8122270942076e+05_ark, 2.6987309391410e+05_ark, 4.0582251904706e+05_ark, & + -4.7103517814752e+05_ark,-3.6115503974010e+05_ark, 3.2284775325099e+05_ark, & + 1.3264691929787e+04_ark, 1.8025253924335e+05_ark,-1.2235925565102e+04_ark, & + -9.1363898120735e+03_ark,-4.1294242946858e+04_ark,-3.4995730900098e+04_ark, & + 3.1769893347165e+05_ark, 2.8395605362570e+05_ark,-1.0784536354219e+06_ark, & + -5.9451106980882e+05_ark, 1.5215430060937e+06_ark, 4.5943167339298e+05_ark, & + -7.9957883936866e+05_ark,-9.2432840622294e+04_ark, 5.5825423140341e+03_ark, & + 3.0673594098716e+03_ark, 8.7439532014842e+04_ark, 1.9113438435651e+05_ark, & + -3.4306742659939e+05_ark,-3.0711488132651e+05_ark, 6.2118702580693e+05_ark, & + -1.5805976377422e+04_ark,-4.2038045404190e+05_ark, 3.4847108834282e+05_ark/ + + data (c5z(i),i=91,135)/ & + -1.3486811106770e+04_ark, 3.1256632170871e+04_ark, 5.3344700235019e+03_ark, & + 2.6384242145376e+04_ark, 1.2917121516510e+05_ark,-1.3160848301195e+05_ark, & + -4.5853998051192e+05_ark, 3.5760105069089e+05_ark, 6.4570143281747e+05_ark, & + -3.6980075904167e+05_ark,-3.2941029518332e+05_ark,-3.5042507366553e+05_ark, & + 2.1513919629391e+03_ark, 6.3403845616538e+04_ark, 6.2152822008047e+04_ark, & + -4.8805335375295e+05_ark,-6.3261951398766e+05_ark, 1.8433340786742e+06_ark, & + 1.4650263449690e+06_ark,-2.9204939728308e+06_ark,-1.1011338105757e+06_ark, & + 1.7270664922758e+06_ark, 3.4925947462024e+05_ark,-1.9526251371308e+04_ark, & + -3.2271030511683e+04_ark,-3.7601575719875e+05_ark, 1.8295007005531e+05_ark, & + 1.5005699079799e+06_ark,-1.2350076538617e+06_ark,-1.8221938812193e+06_ark, & + 1.5438780841786e+06_ark,-3.2729150692367e+03_ark, 1.0546285883943e+04_ark, & + -4.7118461673723e+04_ark,-1.1458551385925e+05_ark, 2.7704588008958e+05_ark, & + 7.4145816862032e+05_ark,-6.6864945408289e+05_ark,-1.6992324545166e+06_ark, & + 6.7487333473248e+05_ark, 1.4361670430046e+06_ark,-2.0837555267331e+05_ark, & + 4.7678355561019e+05_ark,-1.5194821786066e+04_ark,-1.1987249931134e+05_ark/ + + + data (c5z(i),i=136,180)/ & + 1.3007675671713e+05_ark, 9.6641544907323e+05_ark,-5.3379849922258e+05_ark, & + -2.4303858824867e+06_ark, 1.5261649025605e+06_ark, 2.0186755858342e+06_ark, & + -1.6429544469130e+06_ark,-1.7921520714752e+04_ark, 1.4125624734639e+04_ark, & + -2.5345006031695e+04_ark, 1.7853375909076e+05_ark,-5.4318156343922e+04_ark, & + -3.6889685715963e+05_ark, 4.2449670705837e+05_ark, 3.5020329799394e+05_ark, & + 9.3825886484788e+03_ark,-8.0012127425648e+05_ark, 9.8554789856472e+04_ark, & + 4.9210554266522e+05_ark,-6.4038493953446e+05_ark,-2.8398085766046e+06_ark, & + 2.1390360019254e+06_ark, 6.3452935017176e+06_ark,-2.3677386290925e+06_ark, & + -3.9697874352050e+06_ark,-1.9490691547041e+04_ark, 4.4213579019433e+04_ark, & + 1.6113884156437e+05_ark,-7.1247665213713e+05_ark,-1.1808376404616e+06_ark, & + 3.0815171952564e+06_ark, 1.3519809705593e+06_ark,-3.4457898745450e+06_ark, & + 2.0705775494050e+05_ark,-4.3778169926622e+05_ark, 8.7041260169714e+03_ark, & + 1.8982512628535e+05_ark,-2.9708215504578e+05_ark,-8.8213012222074e+05_ark, & + 8.6031109049755e+05_ark, 1.0968800857081e+06_ark,-1.0114716732602e+06_ark, & + 1.9367263614108e+05_ark, 2.8678295007137e+05_ark,-9.4347729862989e+04_ark/ + + data (c5z(i),i=181,225)/ & + 4.4154039394108e+04_ark, 5.3686756196439e+05_ark, 1.7254041770855e+05_ark, & + -2.5310674462399e+06_ark,-2.0381171865455e+06_ark, 3.3780796258176e+06_ark, & + 7.8836220768478e+05_ark,-1.5307728782887e+05_ark,-3.7573362053757e+05_ark, & + 1.0124501604626e+06_ark, 2.0929686545723e+06_ark,-5.7305706586465e+06_ark, & + -2.6200352535413e+06_ark, 7.1543745536691e+06_ark,-1.9733601879064e+04_ark, & + 8.5273008477607e+04_ark, 6.1062454495045e+04_ark,-2.2642508675984e+05_ark, & + 2.4581653864150e+05_ark,-9.0376851105383e+05_ark,-4.4367930945690e+05_ark, & + 1.5740351463593e+06_ark, 2.4563041445249e+05_ark,-3.4697646046367e+03_ark, & + -2.1391370322552e+05_ark, 4.2358948404842e+05_ark, 5.6270081955003e+05_ark, & + -8.5007851251980e+05_ark,-6.1182429537130e+05_ark, 5.6690751824341e+05_ark, & + -3.5617502919487e+05_ark,-8.1875263381402e+02_ark,-2.4506258140060e+05_ark, & + 2.5830513731509e+05_ark, 6.0646114465433e+05_ark,-6.9676584616955e+05_ark, & + 5.1937406389690e+05_ark, 1.7261913546007e+05_ark,-1.7405787307472e+04_ark, & + -3.8301842660567e+05_ark, 5.4227693205154e+05_ark, 2.5442083515211e+06_ark, & + -1.1837755702370e+06_ark,-1.9381959088092e+06_ark,-4.0642141553575e+05_ark/ + + + data (c5z(i),i=226,245)/ & + 1.1840693827934e+04_ark,-1.5334500255967e+05_ark, 4.9098619510989e+05_ark, & + 6.1688992640977e+05_ark, 2.2351144690009e+05_ark,-1.8550462739570e+06_ark, & + 9.6815110649918e+03_ark,-8.1526584681055e+04_ark,-8.0810433155289e+04_ark, & + 3.4520506615177e+05_ark, 2.5509863381419e+05_ark,-1.3331224992157e+05_ark, & + -4.3119301071653e+05_ark,-5.9818343115856e+04_ark, 1.7863692414573e+03_ark, & + 8.9440694919836e+04_ark,-2.5558967650731e+05_ark,-2.2130423988459e+04_ark, & + 4.4973674518316e+05_ark,-2.2094939343618e+05_ark/ +! +! expansion coefficients for basis correction +! + data (cbasis(i),i=1,45)/ & + 6.9770019624764e-04_ark,-2.4209870001642e+01_ark, 1.8113927151562e+01_ark, & + 3.5107416275981e+01_ark,-5.4600021126735e+00_ark,-4.8731149608386e+01_ark, & + 3.6007189184766e+01_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + -7.7178474355102e+01_ark,-3.8460795013977e+01_ark,-4.6622480912340e+01_ark, & + 5.5684951167513e+01_ark, 1.2274939911242e+02_ark,-1.4325154752086e+02_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark,-6.0800589055949e+00_ark, & + 8.6171499453475e+01_ark,-8.4066835441327e+01_ark,-5.8228085624620e+01_ark, & + 2.0237393793875e+02_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 3.3525582670313e+02_ark, 7.0056962392208e+01_ark,-4.5312502936708e+01_ark/ + + + data (cbasis(i),i=46,90)/ & + -3.0441141194247e+02_ark, 2.8111438108965e+02_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark,-1.2983583774779e+02_ark, 3.9781671212935e+01_ark, & + -6.6793945229609e+01_ark,-1.9259805675433e+02_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark,-8.2855757669957e+02_ark,-5.7003072730941e+01_ark, & + -3.5604806670066e+01_ark, 9.6277766002709e+01_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 8.8645622149112e+02_ark,-7.6908409772041e+01_ark, & + 6.8111763314154e+01_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ + + + + data (cbasis(i),i=91,135)/ & + 2.5090493428062e+02_ark,-2.3622141780572e+02_ark, 5.8155647658455e+02_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 2.8919570295095e+03_ark, & + -1.7871014635921e+02_ark,-1.3515667622500e+02_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark,-3.6965613754734e+03_ark, 2.1148158286617e+02_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark,-1.4795670139431e+03_ark, & + 3.6210798138768e+02_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + -5.3552886800881e+03_ark, 3.1006384016202e+02_ark, 0.0000000000000e+00_ark/ + + + + + data (cbasis(i),i=136,180)/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 1.6241824368764e+03_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 4.3764909606382e+03_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 1.0940849243716e+03_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 3.0743267832931e+03_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ + + + data (cbasis(i),i=181,225)/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ + + + data (cbasis(i),i=226,245)/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ +! +! expansion coefficients for core correction +! + data (ccore(i),i=1,45)/ & + 2.4332191647159e-02_ark,-2.9749090113656e+01_ark, 1.8638980892831e+01_ark, & + 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0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ + + data (ccore(i),i=226,245)/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ +! +! expansion coefficients for v rest +! + data (crest(i),i=1,45)/ & + 0.0000000000000e+00_ark,-4.7430930170000e+00_ark,-1.4422132560000e+01_ark, & + -1.8061146510000e+01_ark, 7.5186735000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 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0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ +! +! expansion indicies for mass correction +! + data idxm/1,2,1,1,3,2,1,2,1,& + 2,1,1,3,1,2,2,1,1, & + 1,1,2,1,1,1,2,2,3/ +! +! expansion coefficients for mass correction +! + data cmass/ -8.3554183D+00,3.7036552D+01,-5.2722136D+00,& + 1.6843857D+01,-7.0929741D+01,5.5380337D+00,-2.9962997D+01,& + 1.3637682D+02,-3.0530195d+00/ +! +! two body parameters +! + data reoh,thetae,b1,roh,alphaoh,deoh,phh1,phh2/0.958649_ark,& + 104.3475_ark,2.0_ark,0.9519607159623009_ark,2.587949757553683_ark,& + 42290.92019288289_ark,16.94879431193463_ark,12.66426998162947_ark/ +! +! scaling factors for contributions to emperical potential +! + data f5z,fbasis,fcore,frest/0.0_ark,0.0_ark,-1.0_ark,0.0_ark/ + save + if(ifirst.eq.0)then + ifirst=1 + 1 format(/1x,'pes for h2o',& + /1x,'by Harry Partridge and David W. Schwenke',& + /1x,'submitted to J. Chem. Phys. Nov. 8, 1996') + 56 format(/1x,'parameters before adjustment') + 55 format(/1x,'two body potential parameters:',& + /1x,'hh: phh1 = ',f10.1,' phh2 = ',f5.2,& + /1x,'oh: deoh = ',f10.1,' alpha = ',f7.4,& + ' re = ',f7.4) + 4 format(/1x,'three body parameters:',& + /1x,'reoh = ',f10.4,' thetae = ',f10.4,& + /1x,'betaoh = ',f10.4,& + /1x,' i j k',7x,'c5z',9x,'cbasis',10x,'ccore',& + 10x,'crest') + do 2 i=1,245 + 2 continue +! +! remove mass correction from vrest +! + xmh=1836.152697_ark + xmhi=1.0_ark/xmh + xmd=3670.483031_ark + fact=1._ark/((1._ark/xmd)-(1._ark/xmh)) + 65 format(/1x,'parameters for delta v hdo ',& + /1x,' i j k') + do 60 i=1,9 + cmass(i)=cmass(i)*fact + corr=cmass(i)*xmhi + if(idxm(i,1).eq.idxm(i,2))corr=corr*0.5_ark + do 61 j=1,245 + if(idx(j,1).eq.idxm(i,1).and.idx(j,2).eq.idxm(i,2).and.& + idx(j,3).eq.idxm(i,3))then + crest(j)=crest(j)-corr + go to 62 + end if + 61 continue + 62 continue + do 63 j=1,245 + if(idx(j,2).eq.idxm(i,1).and.idx(j,1).eq.idxm(i,2).and.& + idx(j,3).eq.idxm(i,3))then + crest(j)=crest(j)-corr + go to 64 + end if + 63 continue + 64 continue + 60 continue + xm1=1._ark/1836.152697_ark + xm2=1._ark/1836.152697_ark +! +! adjust parameters using scale factors +! + 57 format(/1x,'adjusting parameters using scale factors ',& + /1x,'f5z = ',f11.8, & + /1x,'fbasis = ',f11.8, & + /1x,'fcore = ',f11.8, & + /1x,'frest = ',f11.8) + phh1=phh1*f5z + deoh=deoh*f5z + do 59 i=1,245 + c5z(i)=f5z*c5z(i)+fbasis*cbasis(i)+fcore*ccore(i)& + +frest*crest(i) + 59 continue + 58 format(/1x,'three body parameters:', & + /1x,'reoh = ',f10.4,' thetae = ',f10.4,& + /1x,'betaoh = ',f10.4, & + /1x,' i j k cijk', & + /(1x,3i5,1pe15.7)) + do 66 i=1,9 + cmass(i)=cmass(i)*frest + 66 continue + 76 format(/1x,'mass correction factors ',& + /1x,' i j k cijk', & + /(1x,3i5,1pe15.7)) +! +! convert parameters from 1/cm, angstrom to a.u. +! + reoh=reoh/0.529177249_ark + b1=b1*0.529177249_ark*0.529177249_ark + do 3 i=1,245 + c5z(i)=c5z(i)*4.556335e-6_ark + 3 continue + do 67 i=1,9 + cmass(i)=cmass(i)*4.556335e-6_ark + 67 continue + rad=acos(-1.0_ark)/180.0_ark + ce=cos(thetae*rad) + phh1=phh1*exp(phh2) + phh1=phh1*4.556335e-6_ark + phh2=phh2*0.529177249_ark + deoh=deoh*4.556335e-6_ark + roh=roh/0.529177249_ark + alphaoh=alphaoh*0.529177249_ark + c5z(1)=c5z(1)*2.0_ark + end if + x1=(rij1-reoh)/reoh + x2=(rij2-reoh)/reoh + x3=cos(rij3)-ce + rhh=sqrt(rij1**2+rij2**2 & + -2._ark*rij1*rij2*cos(rij3)) + vhh=phh1*exp(-phh2*rhh) + ex=exp(-alphaoh*(rij1-roh)) + voh1=deoh*ex*(ex-2._ark) + ex=exp(-alphaoh*(rij2-roh)) + voh2=deoh*ex*(ex-2._ark) + fmat(1,1)=1._ark + fmat(1,2)=1._ark + fmat(1,3)=1._ark + do 10 j=2,15 + fmat(j,1)=fmat(j-1,1)*x1 + fmat(j,2)=fmat(j-1,2)*x2 + fmat(j,3)=fmat(j-1,3)*x3 + 10 continue + v=0 + do 12 j=2,245 + term=c5z(j)*(fmat(idx(j,1),1)*fmat(idx(j,2),2)& + +fmat(idx(j,2),1)*fmat(idx(j,1),2))& + *fmat(idx(j,3),3) + v=v+term + 12 continue + v1=0 + v2=0 + do 13 j=1,9 + v1=v1+cmass(j)*fmat(idxm(j,1),1)*fmat(idxm(j,2),2)& + *fmat(idxm(j,3),3) + v2=v2+cmass(j)*fmat(idxm(j,2),1)*fmat(idxm(j,1),2)& + *fmat(idxm(j,3),3) + 13 continue + v=v+xm1*v1+xm2*v2 + + v=v*exp(-b1*((rij1-reoh)**2+(rij2-reoh)**2))& + +c5z(1)& + +voh1+voh2+vhh + + return + end SUBROUTINE cvps_0 + + + + SUBROUTINE cvps_v1(V,rij1,rij2,rij3) + implicit real(ark) (a-h,o-z) + +! +! pes for h2o, +! Harry Partridge and David W. Schwenke, J. Chem. Phys., +! submitted Nov. 8, 1996. +! rij(i,1)& rij(i,2) are oh distances in au +! rij(i,3) is hoh angle in rad +! v(i) is pes in au +! n is number of geometries +! mass dependent factors are included. the nuclear masses +! should be passed to this program using the array xm in +! common potmcm. xm(1) is the +! mass of the hydrogen associated with rij(i,1), and xm(2) +! is the mass of the hydrogen associated with rij(i,2). +! all masses are in au. +! + real(ark) c5z(245),cbasis(245),ccore(245),& + crest(245),fmat(15,3),cmass(9),rad + integer(ik) :: idx(245,3),idxm(9,3),I,j +! common/potrot/fact1,fact2,c1,s1,icoord,xm(2),xmx,iperm +! $$$ common/potmcm/xm(2) +! +! expansion indicies +! + + real(ark) :: reoh = 0.958649_ark,& + thetae=104.3475_ark,b1=2.0_ark,roh=0.9519607159623009_ark,alphaoh=2.587949757553683_ark,& + deoh=42290.92019288289_ark,phh1=16.94879431193463_ark,phh2=12.66426998162947_ark + + + real(ark) :: f5z=0.0_ark,fbasis=0.0_ark,fcore=-1.0_ark,frest=0.0_ark + + + integer(ik) :: ifirst = 0 + + data (idx(i,1),i=1,245)/ & + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, & + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & + 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & + 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, & + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & + 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4, 4, 4, 4, 4, 4, & + 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, & + 6, 6, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, & + 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 5, 5, & + 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, & + 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, & + 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 9, 9, & + 9, 9, 9, 9, 9/ + data (idx(i,2),i=1,245)/ & + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,& + 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& + 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2,& + 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3,& + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,& + 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3, 3, 3, 3, 3, 3, 3, 3,& + 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1,& + 1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3,& + 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 4, 4,& + 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2,& + 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4,& + 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 1, 1,& + 1, 1, 1, 1, 1/ + data (idx(i,3),i=1,245)/ & + 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13,14,15, 1, 2, 3, 4, 5,& + 6, 7, 8, 9,10,11,12,13,14, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,& + 12,13, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13, 1, 2, 3, 4, 5,& + 6, 7, 8, 9,10,11,12, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12, 1,& + 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,& + 11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8,& + 9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9,10, 1, 2, 3, 4, 5, 6, 7, 8,& + 9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9,& + 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2,& + 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6,& + 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3,& + 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2,& + 3, 4, 5, 6, 7/ +! +! expansion coefficients for 5z ab initio data +! + data (c5z(i),i=1,45)/ & + 4.2278462684916e+04_ark, 4.5859382909906e-02_ark, 9.4804986183058e+03_ark, & + 7.5485566680955e+02_ark, 1.9865052511496e+03_ark, 4.3768071560862e+02_ark, & + 1.4466054104131e+03_ark, 1.3591924557890e+02_ark,-1.4299027252645e+03_ark, & + 6.6966329416373e+02_ark, 3.8065088734195e+03_ark,-5.0582552618154e+02_ark, & + -3.2067534385604e+03_ark, 6.9673382568135e+02_ark, 1.6789085874578e+03_ark, & + -3.5387509130093e+03_ark,-1.2902326455736e+04_ark,-6.4271125232353e+03_ark, & + -6.9346876863641e+03_ark,-4.9765266152649e+02_ark,-3.4380943579627e+03_ark, & + 3.9925274973255e+03_ark,-1.2703668547457e+04_ark,-1.5831591056092e+04_ark, & + 2.9431777405339e+04_ark, 2.5071411925779e+04_ark,-4.8518811956397e+04_ark, & + -1.4430705306580e+04_ark, 2.5844109323395e+04_ark,-2.3371683301770e+03_ark, & + 1.2333872678202e+04_ark, 6.6525207018832e+03_ark,-2.0884209672231e+03_ark, & + -6.3008463062877e+03_ark, 4.2548148298119e+04_ark, 2.1561445953347e+04_ark, & + -1.5517277060400e+05_ark, 2.9277086555691e+04_ark, 2.6154026873478e+05_ark, & + -1.3093666159230e+05_ark,-1.6260425387088e+05_ark, 1.2311652217133e+05_ark, & + -5.1764697159603e+04_ark, 2.5287599662992e+03_ark, 3.0114701659513e+04_ark/ + + data (c5z(i),i=46,90)/ & + -2.0580084492150e+03_ark, 3.3617940269402e+04_ark, 1.3503379582016e+04_ark, & + -1.0401149481887e+05_ark,-6.3248258344140e+04_ark, 2.4576697811922e+05_ark, & + 8.9685253338525e+04_ark,-2.3910076031416e+05_ark,-6.5265145723160e+04_ark, & + 8.9184290973880e+04_ark,-8.0850272976101e+03_ark,-3.1054961140464e+04_ark, & + -1.3684354599285e+04_ark, 9.3754012976495e+03_ark,-7.4676475789329e+04_ark, & + -1.8122270942076e+05_ark, 2.6987309391410e+05_ark, 4.0582251904706e+05_ark, & + -4.7103517814752e+05_ark,-3.6115503974010e+05_ark, 3.2284775325099e+05_ark, & + 1.3264691929787e+04_ark, 1.8025253924335e+05_ark,-1.2235925565102e+04_ark, & + -9.1363898120735e+03_ark,-4.1294242946858e+04_ark,-3.4995730900098e+04_ark, & + 3.1769893347165e+05_ark, 2.8395605362570e+05_ark,-1.0784536354219e+06_ark, & + -5.9451106980882e+05_ark, 1.5215430060937e+06_ark, 4.5943167339298e+05_ark, & + -7.9957883936866e+05_ark,-9.2432840622294e+04_ark, 5.5825423140341e+03_ark, & + 3.0673594098716e+03_ark, 8.7439532014842e+04_ark, 1.9113438435651e+05_ark, & + -3.4306742659939e+05_ark,-3.0711488132651e+05_ark, 6.2118702580693e+05_ark, & + -1.5805976377422e+04_ark,-4.2038045404190e+05_ark, 3.4847108834282e+05_ark/ + + data (c5z(i),i=91,135)/ & + -1.3486811106770e+04_ark, 3.1256632170871e+04_ark, 5.3344700235019e+03_ark, & + 2.6384242145376e+04_ark, 1.2917121516510e+05_ark,-1.3160848301195e+05_ark, & + -4.5853998051192e+05_ark, 3.5760105069089e+05_ark, 6.4570143281747e+05_ark, & + -3.6980075904167e+05_ark,-3.2941029518332e+05_ark,-3.5042507366553e+05_ark, & + 2.1513919629391e+03_ark, 6.3403845616538e+04_ark, 6.2152822008047e+04_ark, & + -4.8805335375295e+05_ark,-6.3261951398766e+05_ark, 1.8433340786742e+06_ark, & + 1.4650263449690e+06_ark,-2.9204939728308e+06_ark,-1.1011338105757e+06_ark, & + 1.7270664922758e+06_ark, 3.4925947462024e+05_ark,-1.9526251371308e+04_ark, & + -3.2271030511683e+04_ark,-3.7601575719875e+05_ark, 1.8295007005531e+05_ark, & + 1.5005699079799e+06_ark,-1.2350076538617e+06_ark,-1.8221938812193e+06_ark, & + 1.5438780841786e+06_ark,-3.2729150692367e+03_ark, 1.0546285883943e+04_ark, & + -4.7118461673723e+04_ark,-1.1458551385925e+05_ark, 2.7704588008958e+05_ark, & + 7.4145816862032e+05_ark,-6.6864945408289e+05_ark,-1.6992324545166e+06_ark, & + 6.7487333473248e+05_ark, 1.4361670430046e+06_ark,-2.0837555267331e+05_ark, & + 4.7678355561019e+05_ark,-1.5194821786066e+04_ark,-1.1987249931134e+05_ark/ + + + data (c5z(i),i=136,180)/ & + 1.3007675671713e+05_ark, 9.6641544907323e+05_ark,-5.3379849922258e+05_ark, & + -2.4303858824867e+06_ark, 1.5261649025605e+06_ark, 2.0186755858342e+06_ark, & + -1.6429544469130e+06_ark,-1.7921520714752e+04_ark, 1.4125624734639e+04_ark, & + -2.5345006031695e+04_ark, 1.7853375909076e+05_ark,-5.4318156343922e+04_ark, & + -3.6889685715963e+05_ark, 4.2449670705837e+05_ark, 3.5020329799394e+05_ark, & + 9.3825886484788e+03_ark,-8.0012127425648e+05_ark, 9.8554789856472e+04_ark, & + 4.9210554266522e+05_ark,-6.4038493953446e+05_ark,-2.8398085766046e+06_ark, & + 2.1390360019254e+06_ark, 6.3452935017176e+06_ark,-2.3677386290925e+06_ark, & + -3.9697874352050e+06_ark,-1.9490691547041e+04_ark, 4.4213579019433e+04_ark, & + 1.6113884156437e+05_ark,-7.1247665213713e+05_ark,-1.1808376404616e+06_ark, & + 3.0815171952564e+06_ark, 1.3519809705593e+06_ark,-3.4457898745450e+06_ark, & + 2.0705775494050e+05_ark,-4.3778169926622e+05_ark, 8.7041260169714e+03_ark, & + 1.8982512628535e+05_ark,-2.9708215504578e+05_ark,-8.8213012222074e+05_ark, & + 8.6031109049755e+05_ark, 1.0968800857081e+06_ark,-1.0114716732602e+06_ark, & + 1.9367263614108e+05_ark, 2.8678295007137e+05_ark,-9.4347729862989e+04_ark/ + + data (c5z(i),i=181,225)/ & + 4.4154039394108e+04_ark, 5.3686756196439e+05_ark, 1.7254041770855e+05_ark, & + -2.5310674462399e+06_ark,-2.0381171865455e+06_ark, 3.3780796258176e+06_ark, & + 7.8836220768478e+05_ark,-1.5307728782887e+05_ark,-3.7573362053757e+05_ark, & + 1.0124501604626e+06_ark, 2.0929686545723e+06_ark,-5.7305706586465e+06_ark, & + -2.6200352535413e+06_ark, 7.1543745536691e+06_ark,-1.9733601879064e+04_ark, & + 8.5273008477607e+04_ark, 6.1062454495045e+04_ark,-2.2642508675984e+05_ark, & + 2.4581653864150e+05_ark,-9.0376851105383e+05_ark,-4.4367930945690e+05_ark, & + 1.5740351463593e+06_ark, 2.4563041445249e+05_ark,-3.4697646046367e+03_ark, & + -2.1391370322552e+05_ark, 4.2358948404842e+05_ark, 5.6270081955003e+05_ark, & + -8.5007851251980e+05_ark,-6.1182429537130e+05_ark, 5.6690751824341e+05_ark, & + -3.5617502919487e+05_ark,-8.1875263381402e+02_ark,-2.4506258140060e+05_ark, & + 2.5830513731509e+05_ark, 6.0646114465433e+05_ark,-6.9676584616955e+05_ark, & + 5.1937406389690e+05_ark, 1.7261913546007e+05_ark,-1.7405787307472e+04_ark, & + -3.8301842660567e+05_ark, 5.4227693205154e+05_ark, 2.5442083515211e+06_ark, & + -1.1837755702370e+06_ark,-1.9381959088092e+06_ark,-4.0642141553575e+05_ark/ + + + data (c5z(i),i=226,245)/ & + 1.1840693827934e+04_ark,-1.5334500255967e+05_ark, 4.9098619510989e+05_ark, & + 6.1688992640977e+05_ark, 2.2351144690009e+05_ark,-1.8550462739570e+06_ark, & + 9.6815110649918e+03_ark,-8.1526584681055e+04_ark,-8.0810433155289e+04_ark, & + 3.4520506615177e+05_ark, 2.5509863381419e+05_ark,-1.3331224992157e+05_ark, & + -4.3119301071653e+05_ark,-5.9818343115856e+04_ark, 1.7863692414573e+03_ark, & + 8.9440694919836e+04_ark,-2.5558967650731e+05_ark,-2.2130423988459e+04_ark, & + 4.4973674518316e+05_ark,-2.2094939343618e+05_ark/ +! +! expansion coefficients for basis correction +! + data (cbasis(i),i=1,45)/ & + 6.9770019624764e-04_ark,-2.4209870001642e+01_ark, 1.8113927151562e+01_ark, & + 3.5107416275981e+01_ark,-5.4600021126735e+00_ark,-4.8731149608386e+01_ark, & + 3.6007189184766e+01_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + -7.7178474355102e+01_ark,-3.8460795013977e+01_ark,-4.6622480912340e+01_ark, & + 5.5684951167513e+01_ark, 1.2274939911242e+02_ark,-1.4325154752086e+02_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 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0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 1.7799123760000e+02_ark, 1.4564532380000e+02_ark, 2.2347226000000e+02_ark/ + + data (crest(i),i=46,90)/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark,-4.3823284100000e+02_ark,-7.2846553000000e+02_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark,-2.6752313750000e+02_ark, 3.6170310000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ + + data (crest(i),i=91,135)/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ + + + data (crest(i),i=136,180)/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ + + + data (crest(i),i=181,225)/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ + + + data (crest(i),i=226,245)/ & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, 0.0000000000000e+00_ark, & + 0.0000000000000e+00_ark, 0.0000000000000e+00_ark/ +! +! expansion indicies for mass correction +! + data idxm/1,2,1,1,3,2,1,2,1,& + 2,1,1,3,1,2,2,1,1, & + 1,1,2,1,1,1,2,2,3/ +! +! expansion coefficients for mass correction +! + data cmass/ -8.3554183e+00_ark,3.7036552e+01_ark,-5.2722136e+00_ark,& + 1.6843857e+01_ark,-7.0929741e+01_ark,5.5380337e+00_ark,-2.9962997e+01_ark,& + 1.3637682e+02_ark,-3.0530195e+00_ark/ +! +! two body parameters +! +! +! scaling factors for contributions to emperical potential +! + + if(ifirst.eq.0)then + ! ifirst=1 + ! 1 format(/1x,'pes for h2o',& + ! /1x,'by Harry Partridge and David W. Schwenke',& + ! /1x,'submitted to J. Chem. Phys. Nov. 8, 1996') + ! 56 format(/1x,'parameters before adjustment') + ! 55 format(/1x,'two body potential parameters:',& + ! /1x,'hh: phh1 = ',f10.1,' phh2 = ',f5.2,& + ! /1x,'oh: deoh = ',f10.1,' alpha = ',f7.4,& + ! ' re = ',f7.4) + ! 4 format(/1x,'three body parameters:',& + ! /1x,'reoh = ',f10.4,' thetae = ',f10.4,& + ! /1x,'betaoh = ',f10.4,& + ! /1x,' i j k',7x,'c5z',9x,'cbasis',10x,'ccore',& + ! 10x,'crest') + ! do 2 i=1,245 + ! 2 continue +! +! remove mass correction from vrest +! + xmh=1836.152697_ark + xmhi=1.0_ark/xmh + xmd=3670.483031_ark + fact=1._ark/((1._ark/xmd)-(1._ark/xmh)) + 65 format(/1x,'parameters for delta v hdo ',& + /1x,' i j k') + do 60 i=1,9 + cmass(i)=cmass(i)*fact + corr=cmass(i)*xmhi + if(idxm(i,1).eq.idxm(i,2))corr=corr*0.5_ark + do 61 j=1,245 + if(idx(j,1).eq.idxm(i,1).and.idx(j,2).eq.idxm(i,2).and.& + idx(j,3).eq.idxm(i,3))then + crest(j)=crest(j)-corr + go to 62 + end if + 61 continue + 62 continue + do 63 j=1,245 + if(idx(j,2).eq.idxm(i,1).and.idx(j,1).eq.idxm(i,2).and.& + idx(j,3).eq.idxm(i,3))then + crest(j)=crest(j)-corr + go to 64 + end if + 63 continue + 64 continue + 60 continue + xm1=1._ark/1836.152697_ark + xm2=1._ark/1836.152697_ark +! +! adjust parameters using scale factors +! + 57 format(/1x,'adjusting parameters using scale factors ',& + /1x,'f5z = ',f11.8, & + /1x,'fbasis = ',f11.8, & + /1x,'fcore = ',f11.8, & + /1x,'frest = ',f11.8) + phh1=phh1*f5z + deoh=deoh*f5z + do 59 i=1,245 + c5z(i)=f5z*c5z(i)+fbasis*cbasis(i)+fcore*ccore(i)& + +frest*crest(i) + 59 continue + 58 format(/1x,'three body parameters:', & + /1x,'reoh = ',f10.4,' thetae = ',f10.4,& + /1x,'betaoh = ',f10.4, & + /1x,' i j k cijk', & + /(1x,3i5,1pe15.7)) + do 66 i=1,9 + cmass(i)=cmass(i)*frest + 66 continue + 76 format(/1x,'mass correction factors ',& + /1x,' i j k cijk', & + /(1x,3i5,1pe15.7)) +! +! convert parameters from 1/cm, angstrom to a.u. +! + reoh=reoh/0.529177249_ark + b1=b1*0.529177249_ark*0.529177249_ark + do 3 i=1,245 + c5z(i)=c5z(i)*4.556335e-6_ark + 3 continue + do 67 i=1,9 + cmass(i)=cmass(i)*4.556335e-6_ark + 67 continue + rad=acos(-1.0_ark)/180.0_ark + ce=cos(thetae*rad) + phh1=phh1*exp(phh2) + phh1=phh1*4.556335e-6_ark + phh2=phh2*0.529177249_ark + deoh=deoh*4.556335e-6_ark + roh=roh/0.529177249_ark + alphaoh=alphaoh*0.529177249_ark + c5z(1)=c5z(1)*2.0_ark + end if + x1=(rij1-reoh)/reoh + x2=(rij2-reoh)/reoh + x3=cos(rij3)-ce + rhh=sqrt(rij1**2+rij2**2 & + -2._ark*rij1*rij2*cos(rij3)) + vhh=phh1*exp(-phh2*rhh) + ex=exp(-alphaoh*(rij1-roh)) + voh1=deoh*ex*(ex-2._ark) + ex=exp(-alphaoh*(rij2-roh)) + voh2=deoh*ex*(ex-2._ark) + fmat(1,1)=1._ark + fmat(1,2)=1._ark + fmat(1,3)=1._ark + do 10 j=2,15 + fmat(j,1)=fmat(j-1,1)*x1 + fmat(j,2)=fmat(j-1,2)*x2 + fmat(j,3)=fmat(j-1,3)*x3 + 10 continue + v=0 + do 12 j=2,245 + term=c5z(j)*(fmat(idx(j,1),1)*fmat(idx(j,2),2)& + +fmat(idx(j,2),1)*fmat(idx(j,1),2))& + *fmat(idx(j,3),3) + v=v+term + 12 continue + v1=0 + v2=0 + do 13 j=1,9 + v1=v1+cmass(j)*fmat(idxm(j,1),1)*fmat(idxm(j,2),2)& + *fmat(idxm(j,3),3) + v2=v2+cmass(j)*fmat(idxm(j,2),1)*fmat(idxm(j,1),2)& + *fmat(idxm(j,3),3) + 13 continue + v=v+xm1*v1+xm2*v2 + + v=v*exp(-b1*((rij1-reoh)**2+(rij2-reoh)**2))& + +c5z(1)& + +voh1+voh2+vhh + + return + end SUBROUTINE cvps_v1 + + + + subroutine poten(xp,v,r1,r2,th) + + implicit none + integer,parameter :: npropin = 246 + + real(ark),intent(in) :: r1,r2,th + real(ark),intent(out):: v + real(ark) :: reoh,thetae,b1,roh,alphaoh,alpha + real(ark) :: phh2,ut,x0,ut2,x02,xs1,xs2,xst,& + rr1,rr2,xep1,xep2,xep3 + real(ark) :: rhh,vhh,vpb1,vpb2,v0,vp1,vp2,vp3,& + vp,vps1,vps2,y1,y2,y12,y22,voh1,voh2 + + + real(ark) :: xp(1:npropin) + integer(ik) :: i + ! + reoh=0.9586d0 + thetae=104.48d0 + b1=2.15d0 + alphaoh=0.0d0 + phh2=6.20164303995d0 + + thetae=thetae*.314159265358979312d01*.00555555555555555555d0 + + xs1=(r1+r2)*0.5d0-reoh + xs2=(r1-r2)*0.5d0 + xst=cos(th)-cos(thetae) + + rr1=r1-reoh + rr2=r2-reoh + + alpha=2.2668d0 + xep1=(exp(-2.d0*alpha*rr1)-2.d0*exp(-alpha*rr1))* & + (0.4389830771267D+05 & + -0.8606164763375D+03*rr1 & + +0.1746549380317D+05*rr1**2 & + -0.3326053761996D+05*rr1**3 & + +0.4988743744461D+04*rr1**4 & + +0.8751979626215D+04*rr1**5 & + -0.3770596827415D+04*rr1**6 & + +0.4270854122634D+03*rr1**7) + 0.4389830771267D+05 + + xep2=(exp(-2.d0*alpha*rr2)-2.d0*exp(-alpha*rr2))* & + (0.4389830771267D+05 & + -0.8606164763375D+03*rr2 & + +0.1746549380317D+05*rr2**2 & + -0.3326053761996D+05*rr2**3 & + +0.4988743744461D+04*rr2**4 & + +0.8751979626215D+04*rr2**5 & + -0.3770596827415D+04*rr2**6 & + +0.4270854122634D+03*rr2**7) + 0.4389830771267D+05 + + xep3=exp(-b1*((r1-reoh)**2+(r2-reoh)**2)) + rhh=sqrt(r1**2+r2**2-2.d0*r1*r2*cos(th)) + vhh=0.820894739261131734D+06*exp(-phh2*rhh) + + v0 = xp( 1) *xs1**0 *xs2**0 *xst**0 + vp1=+xp( 2) *xs1**0 *xs2**0 *xst**1 & + +xp( 3) *xs1**1 *xs2**0 *xst**0 & + +xp( 4) *xs1**0 *xs2**0 *xst**2 & + +xp( 5) *xs1**0 *xs2**2 *xst**0 & + +xp( 6) *xs1**1 *xs2**0 *xst**1 & + +xp( 7) *xs1**2 *xs2**0 *xst**0 & + +xp( 8) *xs1**0 *xs2**0 *xst**3 & + +xp( 9) *xs1**0 *xs2**2 *xst**1 & + +xp( 10) *xs1**1 *xs2**0 *xst**2 & + +xp( 11) *xs1**1 *xs2**2 *xst**0 & + +xp( 12) *xs1**2 *xs2**0 *xst**1 & + +xp( 13) *xs1**3 *xs2**0 *xst**0 & + +xp( 14) *xs1**0 *xs2**0 *xst**4 & + +xp( 15) *xs1**0 *xs2**2 *xst**2 & + +xp( 16) *xs1**0 *xs2**4 *xst**0 & + +xp( 17) *xs1**1 *xs2**0 *xst**3 & + +xp( 18) *xs1**1 *xs2**2 *xst**1 & + +xp( 19) *xs1**2 *xs2**0 *xst**2 & + +xp( 20) *xs1**2 *xs2**2 *xst**0 & + +xp( 21) *xs1**3 *xs2**0 *xst**1 & + +xp( 22) *xs1**4 *xs2**0 *xst**0 & + +xp( 23) *xs1**0 *xs2**0 *xst**5 & + +xp( 24) *xs1**0 *xs2**2 *xst**3 & + +xp( 25) *xs1**0 *xs2**4 *xst**1 & + +xp( 26) *xs1**1 *xs2**0 *xst**4 & + +xp( 27) *xs1**1 *xs2**2 *xst**2 & + +xp( 28) *xs1**1 *xs2**4 *xst**0 & + +xp( 29) *xs1**2 *xs2**0 *xst**3 & + +xp( 30) *xs1**2 *xs2**2 *xst**1 & + +xp( 31) *xs1**3 *xs2**0 *xst**2 & + +xp( 32) *xs1**3 *xs2**2 *xst**0 & + +xp( 33) *xs1**4 *xs2**0 *xst**1 & + +xp( 34) *xs1**5 *xs2**0 *xst**0 & + +xp( 35) *xs1**0 *xs2**0 *xst**6 & + +xp( 36) *xs1**0 *xs2**2 *xst**4 & + +xp( 37) *xs1**0 *xs2**4 *xst**2 & + +xp( 38) *xs1**0 *xs2**6 *xst**0 & + +xp( 39) *xs1**1 *xs2**0 *xst**5 & + +xp( 40) *xs1**1 *xs2**2 *xst**3 & + +xp( 41) *xs1**1 *xs2**4 *xst**1 & + +xp( 42) *xs1**2 *xs2**0 *xst**4 & + +xp( 43) *xs1**2 *xs2**2 *xst**2 & + +xp( 44) *xs1**2 *xs2**4 *xst**0 & + +xp( 45) *xs1**3 *xs2**0 *xst**3 & + +xp( 46) *xs1**3 *xs2**2 *xst**1 & + +xp( 47) *xs1**4 *xs2**0 *xst**2 & + +xp( 48) *xs1**4 *xs2**2 *xst**0 & + +xp( 49) *xs1**5 *xs2**0 *xst**1 & + +xp( 50) *xs1**6 *xs2**0 *xst**0 & + +xp( 51) *xs1**0 *xs2**0 *xst**7 & + +xp( 52) *xs1**0 *xs2**2 *xst**5 & + +xp( 53) *xs1**0 *xs2**4 *xst**3 & + +xp( 54) *xs1**0 *xs2**6 *xst**1 & + +xp( 55) *xs1**1 *xs2**0 *xst**6 & + +xp( 56) *xs1**1 *xs2**2 *xst**4 & + +xp( 57) *xs1**1 *xs2**4 *xst**2 & + +xp( 58) *xs1**1 *xs2**6 *xst**0 & + +xp( 59) *xs1**2 *xs2**0 *xst**5 & + +xp( 60) *xs1**2 *xs2**2 *xst**3 & + +xp( 61) *xs1**2 *xs2**4 *xst**1 & + +xp( 62) *xs1**3 *xs2**0 *xst**4 & + +xp( 63) *xs1**3 *xs2**2 *xst**2 & + +xp( 64) *xs1**3 *xs2**4 *xst**0 & + +xp( 65) *xs1**4 *xs2**0 *xst**3 & + +xp( 66) *xs1**4 *xs2**2 *xst**1 & + +xp( 67) *xs1**5 *xs2**0 *xst**2 & + +xp( 68) *xs1**5 *xs2**2 *xst**0 & + +xp( 69) *xs1**6 *xs2**0 *xst**1 & + +xp( 70) *xs1**7 *xs2**0 *xst**0 & + +xp( 71) *xs1**0 *xs2**0 *xst**8 & + +xp( 72) *xs1**0 *xs2**2 *xst**6 & + +xp( 73) *xs1**0 *xs2**4 *xst**4 & + +xp( 74) *xs1**0 *xs2**6 *xst**2 & + +xp( 75) *xs1**0 *xs2**8 *xst**0 & + +xp( 76) *xs1**1 *xs2**0 *xst**7 & + +xp( 77) *xs1**1 *xs2**2 *xst**5 & + +xp( 78) *xs1**1 *xs2**4 *xst**3 & + +xp( 79) *xs1**1 *xs2**6 *xst**1 & + +xp( 80) *xs1**2 *xs2**0 *xst**6 & + +xp( 81) *xs1**2 *xs2**2 *xst**4 & + +xp( 82) *xs1**2 *xs2**4 *xst**2 & + +xp( 83) *xs1**2 *xs2**6 *xst**0 & + +xp( 84) *xs1**3 *xs2**0 *xst**5 & + +xp( 85) *xs1**3 *xs2**2 *xst**3 & + +xp( 86) *xs1**3 *xs2**4 *xst**1 & + +xp( 87) *xs1**4 *xs2**0 *xst**4 & + +xp( 88) *xs1**4 *xs2**2 *xst**2 & + +xp( 89) *xs1**4 *xs2**4 *xst**0 & + +xp( 90) *xs1**5 *xs2**0 *xst**3 & + +xp( 91) *xs1**5 *xs2**2 *xst**1 & + +xp( 92) *xs1**6 *xs2**0 *xst**2 + vp2=+xp( 93) *xs1**6 *xs2**2 *xst**0 & + +xp( 94) *xs1**7 *xs2**0 *xst**1 & + +xp( 95) *xs1**8 *xs2**0 *xst**0 & + +xp( 96) *xs1**0 *xs2**0 *xst**9 & + +xp( 97) *xs1**0 *xs2**2 *xst**7 & + +xp( 98) *xs1**0 *xs2**4 *xst**5 & + +xp( 99) *xs1**0 *xs2**6 *xst**3 & + +xp(100) *xs1**0 *xs2**8 *xst**1 & + +xp(101) *xs1**1 *xs2**0 *xst**8 & + +xp(102) *xs1**1 *xs2**2 *xst**6 & + +xp(103) *xs1**1 *xs2**4 *xst**4 & + +xp(104) *xs1**1 *xs2**6 *xst**2 & + +xp(105) *xs1**1 *xs2**8 *xst**0 & + +xp(106) *xs1**2 *xs2**0 *xst**7 & + +xp(107) *xs1**2 *xs2**2 *xst**5 & + +xp(108) *xs1**2 *xs2**4 *xst**3 & + +xp(109) *xs1**2 *xs2**6 *xst**1 & + +xp(110) *xs1**3 *xs2**0 *xst**6 & + +xp(111) *xs1**3 *xs2**2 *xst**4 & + +xp(112) *xs1**3 *xs2**4 *xst**2 & + +xp(113) *xs1**3 *xs2**6 *xst**0 & + +xp(114) *xs1**4 *xs2**0 *xst**5 & + +xp(115) *xs1**4 *xs2**2 *xst**3 & + +xp(116) *xs1**4 *xs2**4 *xst**1 & + +xp(117) *xs1**5 *xs2**0 *xst**4 & + +xp(118) *xs1**5 *xs2**2 *xst**2 & + +xp(119) *xs1**5 *xs2**4 *xst**0 & + +xp(120) *xs1**6 *xs2**0 *xst**3 & + +xp(121) *xs1**6 *xs2**2 *xst**1 & + +xp(122) *xs1**7 *xs2**0 *xst**2 & + +xp(123) *xs1**7 *xs2**2 *xst**0 & + +xp(124) *xs1**8 *xs2**0 *xst**1 & + +xp(125) *xs1**9 *xs2**0 *xst**0 & + +xp(126) *xs1**0 *xs2**2 *xst**8 & + +xp(127) *xs1**0 *xs2**4 *xst**6 & + +xp(128) *xs1**0 *xs2**6 *xst**4 & + +xp(129) *xs1**0 *xs2**8 *xst**2 & + +xp(130) *xs1**1 *xs2**0 *xst**9 & + +xp(131) *xs1**1 *xs2**2 *xst**7 & + +xp(132) *xs1**1 *xs2**4 *xst**5 & + +xp(133) *xs1**1 *xs2**6 *xst**3 & + +xp(134) *xs1**1 *xs2**8 *xst**1 & + +xp(135) *xs1**2 *xs2**0 *xst**8 & + +xp(136) *xs1**2 *xs2**2 *xst**6 & + +xp(137) *xs1**2 *xs2**4 *xst**4 & + +xp(138) *xs1**2 *xs2**6 *xst**2 & + +xp(139) *xs1**3 *xs2**0 *xst**7 & + +xp(140) *xs1**3 *xs2**2 *xst**5 & + +xp(141) *xs1**3 *xs2**4 *xst**3 & + +xp(142) *xs1**3 *xs2**6 *xst**1 & + +xp(143) *xs1**4 *xs2**0 *xst**6 & + +xp(144) *xs1**4 *xs2**2 *xst**4 & + +xp(145) *xs1**4 *xs2**4 *xst**2 & + +xp(146) *xs1**5 *xs2**0 *xst**5 & + +xp(147) *xs1**5 *xs2**2 *xst**3 & + +xp(148) *xs1**5 *xs2**4 *xst**1 & + +xp(149) *xs1**6 *xs2**0 *xst**4 & + +xp(150) *xs1**6 *xs2**2 *xst**2 & + +xp(151) *xs1**6 *xs2**4 *xst**0 & + +xp(152) *xs1**7 *xs2**0 *xst**3 & + +xp(153) *xs1**7 *xs2**2 *xst**1 & + +xp(154) *xs1**8 *xs2**0 *xst**2 & + +xp(155) *xs1**8 *xs2**2 *xst**0 & + +xp(156) *xs1**9 *xs2**0 *xst**1 & + +xp(157) *xs1**10*xs2**0 *xst**0 & + +xp(158) *xs1**0 *xs2**2 *xst**9 & + +xp(159) *xs1**0 *xs2**4 *xst**7 & + +xp(160) *xs1**0 *xs2**6 *xst**5 & + +xp(161) *xs1**0 *xs2**8 *xst**3 & + +xp(162) *xs1**0 *xs2**10*xst**1 & + +xp(163) *xs1**1 *xs2**0 *xst**10 & + +xp(164) *xs1**1 *xs2**2 *xst**8 & + +xp(165) *xs1**1 *xs2**4 *xst**6 & + +xp(166) *xs1**1 *xs2**6 *xst**4 & + +xp(167) *xs1**1 *xs2**8 *xst**2 & + +xp(168) *xs1**1 *xs2**10*xst**0 & + +xp(169) *xs1**2 *xs2**0 *xst**9 & + +xp(170) *xs1**2 *xs2**2 *xst**7 & + +xp(171) *xs1**2 *xs2**4 *xst**5 & + +xp(172) *xs1**2 *xs2**6 *xst**3 & + +xp(173) *xs1**2 *xs2**8 *xst**1 & + +xp(174) *xs1**3 *xs2**0 *xst**8 + vp3=+xp(175) *xs1**3 *xs2**2 *xst**6 & + +xp(176) *xs1**3 *xs2**4 *xst**4 & + +xp(177) *xs1**3 *xs2**6 *xst**2 & + +xp(178) *xs1**3 *xs2**8 *xst**0 & + +xp(179) *xs1**4 *xs2**0 *xst**7 & + +xp(180) *xs1**4 *xs2**2 *xst**5 & + +xp(181) *xs1**4 *xs2**4 *xst**3 & + +xp(182) *xs1**4 *xs2**6 *xst**1 & + +xp(183) *xs1**5 *xs2**0 *xst**6 & + +xp(184) *xs1**5 *xs2**2 *xst**4 & + +xp(185) *xs1**5 *xs2**4 *xst**2 & + +xp(186) *xs1**5 *xs2**6 *xst**0 & + +xp(187) *xs1**6 *xs2**0 *xst**5 & + +xp(188) *xs1**6 *xs2**2 *xst**3 & + +xp(189) *xs1**6 *xs2**4 *xst**1 & + +xp(190) *xs1**7 *xs2**0 *xst**4 & + +xp(191) *xs1**7 *xs2**2 *xst**2 & + +xp(192) *xs1**8 *xs2**0 *xst**3 & + +xp(193) *xs1**8 *xs2**2 *xst**1 & + +xp(194) *xs1**9 *xs2**0 *xst**2 & + +xp(195) *xs1**9 *xs2**2 *xst**0 & + +xp(196) *xs1**10*xs2**0 *xst**1 & + +xp(197) *xs1**11*xs2**0 *xst**0 & + +xp(198) *xs1**0 *xs2**0 *xst**2 & + +xp(199) *xs1**0 *xs2**2 *xst**0 & + +xp(200) *xs1**0 *xs2**4 *xst**8 & + +xp(201) *xs1**0 *xs2**6 *xst**6 & + +xp(202) *xs1**0 *xs2**8 *xst**4 & + +xp(203) *xs1**0 *xs2**10*xst**2 & + +xp(204) *xs1**0 *xs2**12*xst**0 & + +xp(205) *xs1**1 *xs2**0 *xst**11 & + +xp(206) *xs1**1 *xs2**2 *xst**9 & + +xp(207) *xs1**1 *xs2**4 *xst**7 & + +xp(208) *xs1**1 *xs2**6 *xst**5 & + +xp(209) *xs1**1 *xs2**8 *xst**3 & + +xp(210) *xs1**1 *xs2**10*xst**1 & + +xp(211) *xs1**2 *xs2**0 *xst**10 & + +xp(212) *xs1**2 *xs2**2 *xst**8 & + +xp(213) *xs1**2 *xs2**4 *xst**6 & + +xp(214) *xs1**2 *xs2**6 *xst**4 & + +xp(215) *xs1**2 *xs2**8 *xst**2 & + +xp(216) *xs1**2 *xs2**10*xst**0 & + +xp(217) *xs1**3 *xs2**0 *xst**9 & + +xp(218) *xs1**3 *xs2**2 *xst**7 & + +xp(219) *xs1**3 *xs2**4 *xst**5 & + +xp(220) *xs1**3 *xs2**6 *xst**3 & + +xp(221) *xs1**3 *xs2**8 *xst**1 & + +xp(222) *xs1**4 *xs2**0 *xst**8 & + +xp(223) *xs1**4 *xs2**2 *xst**6 & + +xp(224) *xs1**4 *xs2**4 *xst**4 & + +xp(225) *xs1**4 *xs2**6 *xst**2 & + +xp(226) *xs1**4 *xs2**8 *xst**0 & + +xp(227) *xs1**5 *xs2**0 *xst**7 & + +xp(228) *xs1**5 *xs2**2 *xst**5 & + +xp(229) *xs1**5 *xs2**4 *xst**3 & + +xp(230) *xs1**5 *xs2**6 *xst**1 & + +xp(231) *xs1**6 *xs2**0 *xst**6 & + +xp(232) *xs1**6 *xs2**2 *xst**4 & + +xp(233) *xs1**6 *xs2**4 *xst**2 & + +xp(234) *xs1**6 *xs2**6 *xst**0 & + +xp(235) *xs1**7 *xs2**0 *xst**5 & + +xp(236) *xs1**7 *xs2**2 *xst**3 & + +xp(237) *xs1**7 *xs2**4 *xst**1 & + +xp(238) *xs1**8 *xs2**0 *xst**4 & + +xp(239) *xs1**8 *xs2**2 *xst**2 & + +xp(240) *xs1**8 *xs2**4 *xst**0 & + +xp(241) *xs1**9 *xs2**0 *xst**3 & + +xp(242) *xs1**9 *xs2**2 *xst**1 & + +xp(243) *xs1**10*xs2**0 *xst**2 & + +xp(244) *xs1**10*xs2**2 *xst**0 & + +xp(245) *xs1**11*xs2**0 *xst**1 & + +xp(246) *xs1**12*xs2**0 *xst**0 + + vp=vp1+vp2+vp3 + + v=v0+vp*xep3+vhh+xep1+xep2 + + end subroutine poten + + + + + +subroutine DIPSA(muY, muX, r1, r2, cos_theta) + +implicit none +real(ark), parameter :: reoh=1.8141 +real(ark), intent(in) :: r1, r2, cos_theta +real(ark), intent(out) :: muX, muY +real(ark) :: xs1, xs2, xst, theta,thetae +real(ark) :: muX_0,muX_1,muX_2,muX_3,muY_1,muY_2,muY_3 +!********************************************************************************************** + + +!*************** +! FITTING VARIABLES +theta = acos(cos_theta) +!*************** +thetae=104.52_ark +thetae=thetae*PI/180.0_ark +xs1=(r1 + r2)/2.0_ark - reoh +xs2=(r2 - r1) +xst=(theta)/(thetae) +!*************** + + + muX_0= 0.139000343502E+00_ark*xs1** 0*xs2**0*xst** 0 + muX_1= 0.138574906994E+01_ark*xs1** 0*xs2**0*xst** 1 + & + -0.300882192853E+01_ark*xs1** 0*xs2**0*xst** 2 + & + 0.397879622480E+01_ark*xs1** 0*xs2**0*xst** 3 + & + -0.291587470288E+01_ark*xs1** 0*xs2**0*xst** 4 + & + 0.118249243990E+01_ark*xs1** 0*xs2**0*xst** 5 + & + -0.208246984853E+00_ark*xs1** 0*xs2**0*xst** 6 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst** 7 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst** 8 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst** 9 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst**10 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst**11 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst**12 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst**13 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst**14 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst**15 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst**16 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst**17 + & + 0.000000000000E+00_ark*xs1** 0*xs2**0*xst**18 + & + 0.290040185310E+00_ark*xs1** 0*xs2**2*xst** 0 + & + -0.123168219804E+01_ark*xs1** 0*xs2**2*xst** 1 + & + 0.149029869605E+01_ark*xs1** 0*xs2**2*xst** 2 + & + 0.189765834651E+00_ark*xs1** 0*xs2**2*xst** 3 + & + -0.163365957223E+01_ark*xs1** 0*xs2**2*xst** 4 + & + 0.116165044956E+01_ark*xs1** 0*xs2**2*xst** 5 + & + -0.258202260189E+00_ark*xs1** 0*xs2**2*xst** 6 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst** 7 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst** 8 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst** 9 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst**10 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst**11 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst**12 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst**13 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst**14 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst**15 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst**16 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst**17 + & + 0.000000000000E+00_ark*xs1** 0*xs2**2*xst**18 + & + -0.517088486321E-02_ark*xs1** 0*xs2**4*xst** 0 + & + 0.585510437756E-01_ark*xs1** 0*xs2**4*xst** 1 + & + -0.937057483869E-01_ark*xs1** 0*xs2**4*xst** 2 + & + 0.392174690408E-01_ark*xs1** 0*xs2**4*xst** 3 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst** 4 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst** 5 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst** 6 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst** 7 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst** 8 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst** 9 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst**10 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst**11 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst**12 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst**13 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst**14 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst**15 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst**16 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst**17 + & + 0.000000000000E+00_ark*xs1** 0*xs2**4*xst**18 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst** 0 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst** 1 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst** 2 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst** 3 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst** 4 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst** 5 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst** 6 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst** 7 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst** 8 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst** 9 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst**10 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst**11 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst**12 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst**13 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst**14 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst**15 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst**16 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst**17 + & + 0.000000000000E+00_ark*xs1** 0*xs2**6*xst**18 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst** 0 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst** 1 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst** 2 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst** 3 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst** 4 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst** 5 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst** 6 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst** 7 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst** 8 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst** 9 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst**10 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst**11 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst**12 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst**13 + & + 0.000000000000E+00_ark*xs1** 0*xs2**8*xst**14 + & + 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0.000000000000E+00_ark*xs1** 8*xs2** 1*xst** 2 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst** 3 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst** 4 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst** 5 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst** 6 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst** 7 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst** 8 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst** 9 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst**10 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst**11 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst**12 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst**13 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst**14 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst**15 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst**16 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst**17 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 1*xst**18 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst** 0 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst** 1 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst** 2 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst** 3 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst** 4 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst** 5 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst** 6 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst** 7 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst** 8 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst** 9 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst**10 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst**11 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst**12 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst**13 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst**14 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst**15 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst**16 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst**17 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 3*xst**18 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst** 0 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst** 1 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst** 2 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst** 3 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst** 4 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst** 5 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst** 6 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst** 7 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst** 8 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst** 9 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst**10 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst**11 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst**12 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst**13 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst**14 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst**15 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst**16 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst**17 + & + 0.000000000000E+00_ark*xs1** 8*xs2** 5*xst**18 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst** 0 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst** 1 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst** 2 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst** 3 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst** 4 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst** 5 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst** 6 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst** 7 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst** 8 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst** 9 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst**10 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst**11 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst**12 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst**13 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst**14 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst**15 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst**16 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst**17 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 1*xst**18 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst** 0 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst** 1 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst** 2 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst** 3 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst** 4 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst** 5 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst** 6 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst** 7 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst** 8 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst** 9 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst**10 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst**11 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst**12 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst**13 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst**14 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst**15 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst**16 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst**17 + & + 0.000000000000E+00_ark*xs1** 9*xs2** 3*xst**18 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst** 0 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst** 1 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst** 2 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst** 3 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst** 4 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst** 5 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst** 6 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst** 7 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst** 8 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst** 9 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst**10 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst**11 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst**12 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst**13 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst**14 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst**15 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst**16 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst**17 + & + 0.000000000000E+00_ark*xs1**10*xs2** 1*xst**18 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst** 0 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst** 1 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst** 2 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst** 3 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst** 4 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst** 5 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst** 6 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst** 7 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst** 8 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst** 9 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst**10 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst**11 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst**12 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst**13 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst**14 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst**15 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst**16 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst**17 + & + 0.000000000000E+00_ark*xs1**10*xs2** 3*xst**18 + +!************************************ +muX = muX_0 + muX_1 + muX_2 + muX_3 +!************************************ + +!************************************ +muY = muY_1 + muY_2 + muY_3 +!************************************ + +muX =(PI-theta)*muX +muY = muY + +!************************************ + +end subroutine DIPSA + + + + SUBROUTINE POTS(V,rij1,rij2,rij3) + implicit real(ark) (a-h,o-y),logical(z) +! +! pes for h2o, +! Harry Partridge and David W. Schwenke, J. Chem. Phys., +! submitted Nov. 8, 1996. +! rij(i,1)& rij(i,2) are oh distances in au +! rij(i,3) is hoh angle in rad +! v(i) is pes in au +! n is number of geometries +! mass dependent factors are included. the nuclear masses +! should be passed to this program using the array xm in +! common potmcm. xm(1) is the +! mass of the hydrogen associated with rij(i,1), and xm(2) +! is the mass of the hydrogen associated with rij(i,2). +! all masses are in au. +! + real(rk) :: rad + integer(ik) :: i,idx(245,3),idxm(9,3),ifirst,j + dimension c5z(245),cbasis(245),ccore(245),& + crest(245),fmat(15,3),cmass(9) +! +! expansion indicies +! + data (idx(i,1),i=1,245)/ & + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, & + 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & + 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, & + 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, & + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, & + 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4, 4, 4, 4, 4, 4, & + 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, & + 6, 6, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, & + 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7, 7, 5, 5, & + 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, & + 7, 7, 8, 8, 8, 8, 8, 8, 8, 8, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, & + 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8, 8, 9, 9, & + 9, 9, 9, 9, 9/ + data (idx(i,2),i=1,245)/ & + 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, & + 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & + 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, & + 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3, & + 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, & + 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 3, 3, 3, 3, 3, 3, 3, 3, & + 3, 3, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, & + 1, 1, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, & + 2, 2, 2, 2, 2, 2, 2, 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 1, 4, 4, & + 4, 4, 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, & + 2, 2, 1, 1, 1, 1, 1, 1, 1, 1, 5, 5, 5, 5, 5, 5, 5, 4, 4, 4, & + 4, 4, 4, 4, 3, 3, 3, 3, 3, 3, 3, 2, 2, 2, 2, 2, 2, 2, 1, 1, & + 1, 1, 1, 1, 1/ + data (idx(i,3),i=1,245)/ & + 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13,14,15, 1, 2, 3, 4, 5, & + 6, 7, 8, 9,10,11,12,13,14, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11, & + 12,13, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12,13, 1, 2, 3, 4, 5, & + 6, 7, 8, 9,10,11,12, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11,12, 1, & + 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10, & + 11, 1, 2, 3, 4, 5, 6, 7, 8, 9,10,11, 1, 2, 3, 4, 5, 6, 7, 8, & + 9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9,10, 1, 2, 3, 4, 5, 6, 7, 8, & + 9,10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9, & + 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, 3, 4, 5, 6, 7, 8, 9, 1, 2, & + 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, & + 7, 8, 1, 2, 3, 4, 5, 6, 7, 8, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3, & + 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2, 3, 4, 5, 6, 7, 1, 2, & + 3, 4, 5, 6, 7/ +! +! expansion coefficients for 5z ab initio data +! + data (c5z(i),i=1,45)/ & + 4.2278462684916D+04, 4.5859382909906D-02, 9.4804986183058D+03, & + 7.5485566680955D+02, 1.9865052511496D+03, 4.3768071560862D+02, & + 1.4466054104131D+03, 1.3591924557890D+02,-1.4299027252645D+03, & + 6.6966329416373D+02, 3.8065088734195D+03,-5.0582552618154D+02, & + -3.2067534385604D+03, 6.9673382568135D+02, 1.6789085874578D+03, & + -3.5387509130093D+03,-1.2902326455736D+04,-6.4271125232353D+03, & + -6.9346876863641D+03,-4.9765266152649D+02,-3.4380943579627D+03, & + 3.9925274973255D+03,-1.2703668547457D+04,-1.5831591056092D+04, & + 2.9431777405339D+04, 2.5071411925779D+04,-4.8518811956397D+04, & + -1.4430705306580D+04, 2.5844109323395D+04,-2.3371683301770D+03, & + 1.2333872678202D+04, 6.6525207018832D+03,-2.0884209672231D+03, & + -6.3008463062877D+03, 4.2548148298119D+04, 2.1561445953347D+04, & + -1.5517277060400D+05, 2.9277086555691D+04, 2.6154026873478D+05, & + -1.3093666159230D+05,-1.6260425387088D+05, 1.2311652217133D+05, & + -5.1764697159603D+04, 2.5287599662992D+03, 3.0114701659513D+04/ + + data (c5z(i),i=46,90)/ & + -2.0580084492150D+03, 3.3617940269402D+04, 1.3503379582016D+04, & + -1.0401149481887D+05,-6.3248258344140D+04, 2.4576697811922D+05, & + 8.9685253338525D+04,-2.3910076031416D+05,-6.5265145723160D+04, & + 8.9184290973880D+04,-8.0850272976101D+03,-3.1054961140464D+04, & + -1.3684354599285D+04, 9.3754012976495D+03,-7.4676475789329D+04, & + -1.8122270942076D+05, 2.6987309391410D+05, 4.0582251904706D+05, & + -4.7103517814752D+05,-3.6115503974010D+05, 3.2284775325099D+05, & + 1.3264691929787D+04, 1.8025253924335D+05,-1.2235925565102D+04, & + -9.1363898120735D+03,-4.1294242946858D+04,-3.4995730900098D+04, & + 3.1769893347165D+05, 2.8395605362570D+05,-1.0784536354219D+06, & + -5.9451106980882D+05, 1.5215430060937D+06, 4.5943167339298D+05, & + -7.9957883936866D+05,-9.2432840622294D+04, 5.5825423140341D+03, & + 3.0673594098716D+03, 8.7439532014842D+04, 1.9113438435651D+05, & + -3.4306742659939D+05,-3.0711488132651D+05, 6.2118702580693D+05, & + -1.5805976377422D+04,-4.2038045404190D+05, 3.4847108834282D+05/ + + data (c5z(i),i=91,135)/ & + -1.3486811106770D+04, 3.1256632170871D+04, 5.3344700235019D+03, & + 2.6384242145376D+04, 1.2917121516510D+05,-1.3160848301195D+05, & + -4.5853998051192D+05, 3.5760105069089D+05, 6.4570143281747D+05, & + -3.6980075904167D+05,-3.2941029518332D+05,-3.5042507366553D+05, & + 2.1513919629391D+03, 6.3403845616538D+04, 6.2152822008047D+04, & + -4.8805335375295D+05,-6.3261951398766D+05, 1.8433340786742D+06, & + 1.4650263449690D+06,-2.9204939728308D+06,-1.1011338105757D+06, & + 1.7270664922758D+06, 3.4925947462024D+05,-1.9526251371308D+04, & + -3.2271030511683D+04,-3.7601575719875D+05, 1.8295007005531D+05, & + 1.5005699079799D+06,-1.2350076538617D+06,-1.8221938812193D+06, & + 1.5438780841786D+06,-3.2729150692367D+03, 1.0546285883943D+04, & + 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0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00/ +! +! expansion coefficients for v rest +! + data (crest(i),i=1,45)/ & + 0.0000000000000D+00,-4.7430930170000D+00,-1.4422132560000D+01, & + -1.8061146510000D+01, 7.5186735000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + -2.7962099800000D+02, 1.7616414260000D+01,-9.9741392630000D+01, & + 7.1402447000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00,-7.8571336480000D+01, & + 5.2434353250000D+01, 7.7696745000000D+01, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 1.7799123760000D+02, 1.4564532380000D+02, 2.2347226000000D+02/ + + data (crest(i),i=46,90)/ & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00,-4.3823284100000D+02,-7.2846553000000D+02, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00,-2.6752313750000D+02, 3.6170310000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00/ + + data (crest(i),i=91,135)/ & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00/ + + + data (crest(i),i=136,180)/ & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00/ + + + data (crest(i),i=181,225)/ & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00/ + + + data (crest(i),i=226,245)/ & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00, 0.0000000000000D+00, & + 0.0000000000000D+00, 0.0000000000000D+00/ +! +! expansion indicies for mass correction +! + data idxm/1,2,1,1,3,2,1,2,1, & + 2,1,1,3,1,2,2,1,1, & + 1,1,2,1,1,1,2,2,3/ +! +! expansion coefficients for mass correction +! + data cmass/ -8.3554183D+00,3.7036552D+01,-5.2722136D+00, & + 1.6843857D+01,-7.0929741D+01,5.5380337D+00,-2.9962997D+01, & + 1.3637682D+02,-3.0530195d+00/ +! +! two body parameters +! + data reoh,thetae,b1,roh,alphaoh,deoh,phh1,phh2/0.958649d0, & + 104.3475d0,2.0d0,0.9519607159623009d0,2.587949757553683d0, & + 42290.92019288289d0,16.94879431193463d0,12.66426998162947d0/ +! +! scaling factors for contributions to emperical potential +! + data f5z,fbasis,fcore,frest/0.0d0,0.0d0,-1.0d0,0.0d0/ + save + data ifirst/0/ + if(ifirst.eq.0)then + ifirst=1 + 1 format(/1x,'pes for h2o',& + /1x,'by Harry Partridge and David W. Schwenke',& + /1x,'submitted to J. Chem. Phys. Nov. 8, 1996') + 56 format(/1x,'parameters before adjustment') + 55 format(/1x,'two body potential parameters:', & + /1x,'hh: phh1 = ',f10.1,' phh2 = ',f5.2, & + /1x,'oh: deoh = ',f10.1,' alpha = ',f7.4, & + ' re = ',f7.4) + 4 format(/1x,'three body parameters:', & + /1x,'reoh = ',f10.4,' thetae = ',f10.4, & + /1x,'betaoh = ',f10.4, & + /1x,' i j k',7x,'c5z',9x,'cbasis',10x,'ccore', & + 10x,'crest') + do 2 i=1,245 + 2 continue +! +! remove mass correction from vrest +! + xmh=1836.152697d0 + xmhi=1d0/xmh + xmd=3670.483031d0 + fact=1.d0/((1.d0/xmd)-(1.d0/xmh)) + 65 format(/1x,'parameters for delta v hdo ',& + /1x,' i j k') + do 60 i=1,9 + cmass(i)=cmass(i)*fact + corr=cmass(i)*xmhi + if(idxm(i,1).eq.idxm(i,2))corr=corr*0.5d0 + do 61 j=1,245 + if(idx(j,1).eq.idxm(i,1).and.idx(j,2).eq.idxm(i,2).and.& + idx(j,3).eq.idxm(i,3))then + crest(j)=crest(j)-corr + go to 62 + end if + 61 continue + 62 continue + do 63 j=1,245 + if(idx(j,2).eq.idxm(i,1).and.idx(j,1).eq.idxm(i,2).and.& + idx(j,3).eq.idxm(i,3))then + crest(j)=crest(j)-corr + go to 64 + end if + 63 continue + 64 continue + 60 continue + + xm1=1.d0/1836.152697d0 + xm2=1.d0/1836.152697d0 +! +! adjust parameters using scale factors +! + 57 format(/1x,'adjusting parameters using scale factors ',& + /1x,'f5z = ',f11.8, & + /1x,'fbasis = ',f11.8, & + /1x,'fcore = ',f11.8, & + /1x,'frest = ',f11.8) + phh1=phh1*f5z + deoh=deoh*f5z + do 59 i=1,245 + c5z(i)=f5z*c5z(i)+fbasis*cbasis(i)+fcore*ccore(i)& + +frest*crest(i) + 59 continue + + 58 format(/1x,'three body parameters:', & + /1x,'reoh = ',f10.4,' thetae = ',f10.4, & + /1x,'betaoh = ',f10.4, & + /1x,' i j k cijk', & + /(1x,3i5,1pe15.7)) + do 66 i=1,9 + cmass(i)=cmass(i)*frest + 66 continue + + 76 format(/1x,'mass correction factors ', & + /1x,' i j k cijk', & + /(1x,3i5,1pe15.7)) +! +! convert parameters from 1/cm, angstrom to a.u. +! + reoh=reoh/0.529177249d0 + b1=b1*0.529177249d0*0.529177249d0 + do i=1,245 + c5z(i)=c5z(i)*4.556335d-6 + enddo + do i=1,9 + cmass(i)=cmass(i)*4.556335d-6 + enddo + rad=acos(-1.0_ark)/180.0_ark + ce=cos(thetae*rad) + phh1=phh1*exp(phh2) + phh1=phh1*4.556335d-6 + phh2=phh2*0.529177249d0 + deoh=deoh*4.556335d-6 + roh=roh/0.529177249d0 + alphaoh=alphaoh*0.529177249d0 + c5z(1)=c5z(1)*2d0 + end if + + x1=(rij1-reoh)/reoh + x2=(rij2-reoh)/reoh + x3=cos(rij3)-ce + rhh=sqrt(rij1**2+rij2**2 & + -2d0*rij1*rij2*cos(rij3)) + vhh=phh1*exp(-phh2*rhh) + ex=exp(-alphaoh*(rij1-roh)) + voh1=deoh*ex*(ex-2d0) + ex=exp(-alphaoh*(rij2-roh)) + voh2=deoh*ex*(ex-2d0) + fmat(1,1)=1d0 + fmat(1,2)=1d0 + fmat(1,3)=1d0 + ! + do j=2,15 + fmat(j,1)=fmat(j-1,1)*x1 + fmat(j,2)=fmat(j-1,2)*x2 + fmat(j,3)=fmat(j-1,3)*x3 + enddo + ! + v=0d0 + do j=2,245 + term=c5z(j)*(fmat(idx(j,1),1)*fmat(idx(j,2),2) & + +fmat(idx(j,2),1)*fmat(idx(j,1),2)) & + *fmat(idx(j,3),3) + v=v+term + enddo + ! + v1=0d0 + v2=0d0 + do j=1,9 + v1=v1+cmass(j)*fmat(idxm(j,1),1)*fmat(idxm(j,2),2) & + *fmat(idxm(j,3),3) + v2=v2+cmass(j)*fmat(idxm(j,2),1)*fmat(idxm(j,1),2) & + *fmat(idxm(j,3),3) + enddo + v=v+xm1*v1+xm2*v2 + + v=v*exp(-b1*((rij1-reoh)**2+(rij2-reoh)**2)) & + +c5z(1) & + +voh1+voh2+vhh + + return + end SUBROUTINE POTS + + +end module pot_user diff --git a/pot_xy2.f90 b/pot_xy2.f90 index b7a82ce..f3a0164 100644 --- a/pot_xy2.f90 +++ b/pot_xy2.f90 @@ -7944,8 +7944,8 @@ function MLpoten_xyz_morse_fourier_mep(ncoords,natoms,local,xyz,force) result(po vhh=b1*exp(-g1*rhh)+b2*exp(-g2*rhh**2) ! ! - x1=1.0d+00-exp(-a1*(r12-re12)) - x2=1.0d+00-exp(-a2*(r32-re32)) + x1=1.0_ark-exp(-a1*(r12-re12)) + x2=1.0_ark-exp(-a2*(r32-re32)) ! x3=(alpha) n0 = 38 diff --git a/tran.f90 b/tran.f90 index 157ff7c..a5c3a4a 100644 --- a/tran.f90 +++ b/tran.f90 @@ -978,32 +978,39 @@ subroutine read_eigenval(njval, jval, error) ! end do ! - ! Sort according the energy increasing + ! Sort according the energy increasing. Skip if only states printing is required ! - allocate(eigen_t%irec(maxdeg),eigen_t%iroot(maxdeg),eigen_t%quanta(0:nmodes),eigen_t%cgamma(0:nmodes), stat = info) - if (info /= 0) stop 'read_eigenval allocation error: eigen_t%irec,quanta - out of memory' - ! - do ilevel =1,nlevels + if (.not.intensity%states_only) then ! - energy = eigen(ilevel)%energy + allocate(eigen_t%irec(maxdeg),eigen_t%iroot(maxdeg),eigen_t%quanta(0:nmodes),eigen_t%cgamma(0:nmodes), stat = info) + if (info /= 0) stop 'read_eigenval allocation error: eigen_t%irec,quanta - out of memory' ! - do jlevel =ilevel+1,nlevels + do ilevel =1,nlevels ! - if (energy>eigen(jlevel)%energy) then - ! - eigen_t = eigen(jlevel) - eigen(jlevel) = eigen(ilevel) - eigen(ilevel) = eigen_t - energy = eigen(ilevel)%energy + energy = eigen(ilevel)%energy + ! + do jlevel =ilevel+1,nlevels ! - istate2ilevel(eigen(ilevel)%jind,eigen(ilevel)%igamma,eigen(ilevel)%ilevel) = ilevel - istate2ilevel(eigen(jlevel)%jind,eigen(jlevel)%igamma,eigen(jlevel)%ilevel) = jlevel + if (energy>eigen(jlevel)%energy) then + ! + eigen_t = eigen(jlevel) + eigen(jlevel) = eigen(ilevel) + eigen(ilevel) = eigen_t + energy = eigen(ilevel)%energy + ! + istate2ilevel(eigen(ilevel)%jind,eigen(ilevel)%igamma,eigen(ilevel)%ilevel) = ilevel + istate2ilevel(eigen(jlevel)%jind,eigen(jlevel)%igamma,eigen(jlevel)%ilevel) = jlevel + ! + endif ! - endif + enddo ! enddo ! - enddo + !deallocate(eigen_t%irec,eigen_t%iroot,eigen_t%quanta,eigen_t%cgamma, stat = info) + !if (info /= 0) stop 'read_eigenval de-allocation error' + ! + endif ! iroot = 0 !