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pot_ext_const dipole field of user type
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Trovemaster committed Jun 27, 2024
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363 changes: 363 additions & 0 deletions inputs/CO2/CO2-AMES-13_C2v_P12_step1b.inp
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mem 4 gb
( CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE )
( CO2 PES AMES1 )
( 2014, linear molecule )

PTorder 0 (Max Perturbation order )
KinOrder 2 (Max order in the kinetic energy expansion)
PotOrder 8 (Max order in the potential energy expansion)

Natoms 3 (Number of atoms)
Nmodes 3 (Number of modes = 3*Natoms-6)

(ACTIVE SPACE CUTOFFS:)
PRIMITIVES
Npolyads 12 (how many polyads we calculate)
enercut 50000. (energy cut in the primitive matrix for the diagonalization)
END



CONTRACTION
Npolyads 12 (how many polyads in the contracted represent.)
enercut 60000. (energy cut in the primitive matrix for the diagonalization)
degeneracy 1e-2 (threashold to define degeneracy)
sample_points 40
sample_attempts 500
symm_toler 1e-3
coeff_thresh 1e-12 ( rotsym euler )
END

verbose 4


dstep 0.005 (finite difference element for each mode )

COORDS local (type of the internal coordinates: linear or local)
TRANSFORM r-rho-z ( xi(chi): harmonic, linear, r-s-delta, r-s-rho, r-alpha-tau, r-rho see molecule.f90)
MOLTYPE XY2 (Identifying type of the Molecule (e.g. XY3))
MOLECULE CO2 (Identifying the Molecule, e.g. PH3, BiH3 - optional)
REFER-CONF non-RIGID (Reference configuarion: RIGID or NON-RIGID)


SYMGROUP c2v(M)


CHECK_POINT
ascii
potential read
kinetic read
external save
basis_set save
contract save
matelem save split
external save split
eigenfunc save
END


ZMAT
C 0 0 0 0 12.000
O 1 0 0 0 15.9905256
O 1 2 0 0 15.9905256
end



DIAGONALIZER
SYEV
enermax 36000.0
end




(type chi_kin chi_pot)
BASIS
0,'JKtau', Jrot 0, krot 2
1,'numerov','rational', 'morse', range 0, 6,r 8, resc 1.0, points 2000, borders -0.40,1.55
1,'numerov','rational', 'morse', range 0, 6,r 8, resc 1.0, points 2000, borders -0.40,1.55
2,'laguerre-k','linear','linear', range 0,12, resc 1.0, points 1000, borders 0.,150.0 deg
END

sparse





EQUILIBRIUM
re13 1 1.16139973893
re13 1 1.16139973893
phie 0 180.0 DEG
end


SPECPARAM
aa 0 1.00000000000000000000
aa 0 1.00000000000000000000
fm 0 34
END


KINETIC
kinetic_type KINETIC_XY2_EKE_BISECT
END


POTEN
NPARAM 234
POT_TYPE poten_co2_ames1
compact
COEFF powers (powers or list)
r12ref 0 0 0 1.16139973893
alpha2 0 0 0 1.0000000000
De1 0 0 0 155000.0000
De2 0 0 0 40000.0000
Ae1 0 0 0 40000.0000
Ae2 0 0 0 20000.0000
edamp2 0 0 0 -2.0000
edamp4 0 0 0 -4.0000
edamp5 0 0 0 -0.2500
edamp6 0 0 0 -0.5000
Emin 0 0 0 -0.000872131085d0
Rmin 0 0 0 0.1161287540428520D+01
rminbohr 0 0 0 0.2194515245360671D+01
alpha 0 0 0 1.00000000000000000000
rref 0 0 0 1.1613997389
f000 0 0 0 1.3219238090183E+01
f001 0 0 1 -0.2181831901567E+02
f002 0 0 2 0.7355163655139E+02
f003 0 0 3 -0.1531231748456E+03
f004 0 0 4 0.2090079612238E+03
f005 0 0 5 -0.1883325770080E+03
f006 0 0 6 0.1082168620110E+03
f007 0 0 7 -0.3600342961570E+02
f008 0 0 8 0.5282407092730E+01
f100 1 0 0 -0.1433847598703E+02
f101 1 0 1 0.1011741167316E+03
f102 1 0 2 -0.3369631597599E+03
f103 1 0 3 0.6736020116351E+03
f104 1 0 4 -0.8685821797570E+03
f105 1 0 5 0.7315925634420E+03
f106 1 0 6 -0.3900754649320E+03
f107 1 0 7 0.1197293120620E+03
f108 1 0 8 -0.1613379130850E+02
f110 1 1 0 0.8663737189716E+02
f111 1 1 1 -0.8476566362589E+03
f112 1 1 2 0.3955635893822E+04
f113 1 1 3 -0.1092084999890E+05
f114 1 1 4 0.1902935846470E+05
f115 1 1 5 -0.2117538137170E+05
f116 1 1 6 0.1461380145330E+05
f117 1 1 7 -0.5704997792410E+04
f118 1 1 8 0.9637384740710E+03
f200 2 0 0 -0.2859107062749E+01
f201 2 0 1 0.2194404171060E+03
f202 2 0 2 -0.1472950482121E+04
f203 2 0 3 0.4678825665280E+04
f204 2 0 4 -0.8653436150250E+04
f205 2 0 5 0.9866464258310E+04
f206 2 0 6 -0.6861827204720E+04
f207 2 0 7 0.2678160482440E+04
f208 2 0 8 -0.4507012620100E+03
f210 2 1 0 0.2823861080433E+02
f211 2 1 1 -0.2880386546035E+03
f212 2 1 2 0.9417284518090E+03
f213 2 1 3 -0.1209814416550E+04
f214 2 1 4 -0.1929999161000E+02
f215 2 1 5 0.1790433341940E+04
f216 2 1 6 -0.2036293284240E+04
f217 2 1 7 0.9656921392540E+03
f218 2 1 8 -0.1727783548060E+03
f220 2 2 0 -0.2102435147935E+03
f221 2 2 1 0.1341472405890E+04
f222 2 2 2 -0.2361565358730E+04
f223 2 2 3 -0.1520349492810E+03
f224 2 2 4 0.3519925254540E+04
f225 2 2 5 0.1033726380270E+03
f226 2 2 6 -0.6652193482420E+04
f227 2 2 7 0.6172613327980E+04
f228 2 2 8 -0.1757181755390E+04
f300 3 0 0 -0.5158749652357E+02
f301 3 0 1 0.3697273461568E+03
f302 3 0 2 -0.1805834005730E+04
f303 3 0 3 0.5889637356210E+04
f304 3 0 4 -0.1220416412300E+05
f305 3 0 5 0.1581589515610E+05
f306 3 0 6 -0.1244126992290E+05
f307 3 0 7 0.5441486469670E+04
f308 3 0 8 -0.1016407688450E+04
f310 3 1 0 -0.1352542188236E+03
f311 3 1 1 0.9919756629190E+03
f312 3 1 2 -0.2822325634280E+04
f313 3 1 3 0.4079012882280E+04
f314 3 1 4 -0.3454681880610E+04
f315 3 1 5 0.2469428784660E+04
f316 3 1 6 -0.2153014807280E+04
f317 3 1 7 0.1400420794440E+04
f318 3 1 8 -0.3750277574890E+03
f320 3 2 0 -0.3932488447510E+03
f321 3 2 1 0.8708012408160E+03
f322 3 2 2 0.1073125852390E+04
f323 3 2 3 -0.3736708254710E+04
f324 3 2 4 0.1623810332140E+03
f325 3 2 5 0.6373914373740E+04
f326 3 2 6 -0.6153006913540E+04
f327 3 2 7 0.1799513030210E+04
f330 3 3 0 0.1892902132650E+04
f331 3 3 1 -0.7171884002010E+04
f332 3 3 2 0.7337151805420E+04
f333 3 3 3 0.9915544008880E+03
f334 3 3 4 -0.4204720566610E+04
f335 3 3 5 0.4887043892660E+03
f336 3 3 6 0.6679853707330E+03
f400 4 0 0 -0.5536209838779E+02
f401 4 0 1 0.1214990094610E+04
f402 4 0 2 -0.6521267152990E+04
f403 4 0 3 0.1594579636170E+05
f404 4 0 4 -0.1905868660980E+05
f405 4 0 5 0.7776872381870E+04
f406 4 0 6 0.5569591319870E+04
f407 4 0 7 -0.6870756458650E+04
f408 4 0 8 0.2002213090770E+04
f410 4 1 0 0.7415618922680E+03
f411 4 1 1 -0.3293237335220E+04
f412 4 1 2 0.4743223898010E+04
f413 4 1 3 -0.4696068145230E+03
f414 4 1 4 -0.6044959596760E+04
f415 4 1 5 0.7464111391000E+04
f416 4 1 6 -0.4069846016140E+04
f417 4 1 7 0.9296827257230E+03
f420 4 2 0 0.1303069383210E+04
f421 4 2 1 -0.7271039121810E+04
f422 4 2 2 0.1371009021350E+05
f423 4 2 3 -0.5988571908970E+04
f424 4 2 4 -0.1056503571800E+05
f425 4 2 5 0.1295202243010E+05
f426 4 2 6 -0.4118526286600E+04
f430 4 3 0 0.6500045555320E+03
f431 4 3 1 0.1549469050940E+04
f432 4 3 2 -0.5505755432330E+04
f433 4 3 3 0.3362462944720E+03
f434 4 3 4 0.6259876213900E+04
f435 4 3 5 -0.3329783086180E+04
f440 4 4 0 -0.1995678197230E+04
f441 4 4 1 -0.5060430539100E+04
f442 4 4 2 0.6764754992460E+04
f443 4 4 3 0.9724282957290E+04
f444 4 4 4 -0.9612326014550E+04
f500 5 0 0 -0.1247599755310E+04
f501 5 0 1 0.8287006547370E+04
f502 5 0 2 -0.2136347943770E+05
f503 5 0 3 0.2463781437990E+05
f504 5 0 4 -0.7073743287610E+04
f505 5 0 5 -0.1118272380460E+05
f506 5 0 6 0.1084259939640E+05
f507 5 0 7 -0.2903355375880E+04
f510 5 1 0 0.1040556216620E+04
f511 5 1 1 -0.5715416453700E+04
f512 5 1 2 0.1081945702110E+05
f513 5 1 3 -0.4374263064660E+04
f514 5 1 4 -0.1040064393660E+05
f515 5 1 5 0.1299568268480E+05
f516 5 1 6 -0.4358657619070E+04
f520 5 2 0 -0.1593266848890E+04
f521 5 2 1 0.4811300754220E+04
f522 5 2 2 -0.4401022143660E+04
f523 5 2 3 -0.1190321365780E+04
f524 5 2 4 0.4084780150820E+04
f525 5 2 5 -0.1708489076370E+04
f530 5 3 0 -0.5813495699350E+04
f531 5 3 1 0.1369822223870E+05
f532 5 3 2 -0.2566522132420E+04
f533 5 3 3 -0.1135933873100E+05
f534 5 3 4 0.5743608213120E+04
f540 5 4 0 0.8137602605840E+04
f541 5 4 1 -0.5126252641910E+04
f542 5 4 2 -0.7105688945870E+04
f543 5 4 3 0.5201100457820E+04
f550 5 5 0 -0.1593003969550E+05
f551 5 5 1 0.2553131012960E+04
f552 5 5 2 0.1547739640070E+05
f600 6 0 0 0.5264786846320E+03
f601 6 0 1 -0.2792243664050E+04
f602 6 0 2 0.4263685367710E+04
f603 6 0 3 0.2519650363510E+04
f604 6 0 4 -0.1333276918150E+05
f605 6 0 5 0.1292556429950E+05
f606 6 0 6 -0.4103799405100E+04
f610 6 1 0 -0.4193234998250E+04
f611 6 1 1 0.1397706547450E+05
f612 6 1 2 -0.1364262982220E+05
f613 6 1 3 -0.2697707164950E+04
f614 6 1 4 0.1159450299770E+05
f615 6 1 5 -0.5048296568570E+04
f620 6 2 0 0.5480561921750E+04
f621 6 2 1 -0.9700698589210E+04
f622 6 2 2 -0.3913521002370E+03
f623 6 2 3 0.6902246899450E+04
f624 6 2 4 -0.2356199232650E+04
f630 6 3 0 0.3239685714870E+04
f631 6 3 1 -0.3028974283610E+04
f632 6 3 2 -0.6813593456000E+04
f633 6 3 3 0.7321010110180E+04
f640 6 4 0 -0.2062199174730E+03
f641 6 4 1 -0.8763335910700E+03
f642 6 4 2 0.2325559522150E+04
f650 6 5 0 -0.7148446605890E+02
f651 6 5 1 -0.1581955392860E+05
f660 6 6 0 0.3081262174550E+05
f700 7 0 0 0.2914131408580E+03
f701 7 0 1 -0.1438291997660E+04
f702 7 0 2 -0.1008241380210E+03
f703 7 0 3 0.6922628354990E+04
f704 7 0 4 -0.9410946919050E+04
f705 7 0 5 0.3731357083330E+04
f710 7 1 0 0.2898487206680E+04
f711 7 1 1 -0.4629375799660E+04
f712 7 1 2 -0.1386468721050E+04
f713 7 1 3 0.4585300524250E+04
f714 7 1 4 -0.1507679843050E+04
f720 7 2 0 -0.6550562399860E+04
f721 7 2 1 0.1013766273730E+05
f722 7 2 2 0.5551878376510E+04
f723 7 2 3 -0.9067051073410E+04
f730 7 3 0 -0.7205421530040E+04
f731 7 3 1 0.3672704512220E+04
f732 7 3 2 0.5090818429670E+04
f740 7 4 0 -0.1080180709110E+04
f741 7 4 1 -0.7059842667260E+04
f750 7 5 0 0.1508108703440E+05
f800 8 0 0 0.1881984007350E+04
f801 8 0 1 -0.6108565849950E+04
f802 8 0 2 0.6147456617900E+04
f803 8 0 3 -0.1275832551900E+04
f804 8 0 4 -0.6369951544820E+03
f810 8 1 0 -0.2667513714640E+04
f811 8 1 1 0.5875730053200E+04
f812 8 1 2 -0.2997191082630E+04
f813 8 1 3 -0.3632131259690E+02
f820 8 2 0 -0.5261612895120E+04
f821 8 2 1 0.6797101721380E+04
f822 8 2 2 -0.7110261858550E+03
f830 8 3 0 0.2388386467860E+05
f831 8 3 1 -0.2941614483890E+05
f840 8 4 0 0.6812925474780E+04
end



DIPOLE
rank 1
NPARAM 1
TYPE user
COEFF list (powers or list)
COORDS linear linear linear
compact
Orders 0
Parameters
f 1.00
end


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