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H2S example
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374 changes: 374 additions & 0 deletions docs/source/input/h2s_step1.inp
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( CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE )
( H2S from Per Jensen-Polyanskii paper )
( 2006, Morbid type PES )


KinOrder 6 (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 28 (how many polyads we calculate)
enercut 38000.0 (energy cut in the primitive matrix for the diagonalization)
END

(P = resc1*n1 + resc2*n2 + resc3*n3 <=Npolyads)
(P = 2*n1 + 2*n2 + 1*n3 <=Npolyads)

CONTRACTION
Npolyads 28 (how many polyads we calculate)
sample_points 40
END

control
step 1
external
end




SYMGROUP C2v(M)

DIAGONALIZER
syev
end


verbose 4


dstep 1.0e-02 (finite difference element for each mode )
COORDS linear (type of the internal coordinates: linear or local)
TRANSFORM r-rho (r-rho ( 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 H2S (Identifying the Molecule, e.g. PH3, BiH3 - optional)
REFER-CONF RIGID (Reference configuarion: RIGID or NON-RIGID)


ZMAT
S 0 0 0 0 31.97207070
H 1 0 0 0 1.00782505
H 1 2 0 0 1.00782505
end


(type chi_kin chi_pot)
BASIS
0,'JKtau', Jrot 0
1,'numerov','linear', 'morse', range 0, 28, resc 2.0, points 1000,borders -0.5,1.40
1,'numerov','linear', 'morse', range 0, 28, resc 2.0, points 1000,borders -0.5,1.40
2,'numerov','linear', 'linear', range 0, 28, resc 1.0, points 4000,borders 4.0,150.0 deg
END


sparse


EQUILIBRIUM
re13 1 1.3359007d0 (i0: 1.33756337958 )
re13 1 1.3359007d0
alphae 0 92.265883d0 DEG (i0: 92.2598610421)
end


SPECPARAM
aa 0 1.70400000d0
aa 0 1.70400000d0
END



POTEN
NPARAM 99
POT_TYPE poten_xy2_tyuterev
COEFF list (powers or list)
b1 0 0.80000000000000E+06
b2 0 0.80000000000000E+05
g1 0 0.13000000000000E+02
g2 0 0.55000000000000E+01
f000 0 0.00000000000000E+00
f001 1 0.25298724728304E+01
f100 1 0.76001446034650E+01
f002 1 0.19119869561968E+05
f101 1 -0.26337942369521E+04
f110 1 -0.34641383728936E+03
f200 1 0.37146640335080E+05
f003 1 0.10372456946123E+04
f102 1 -0.48366811961179E+04
f111 1 0.31178979423415E+04
f201 1 -0.12711176182111E+04
f210 1 -0.18726215609860E+03
f300 1 -0.11796148983875E+04
f004 1 0.47473763424544E+04
f103 1 -0.13610350468586E+04
f112 1 0.29144380025635E+04
f202 1 -0.50653357937930E+04
f211 1 -0.11097146714230E+04
f220 1 0.10375282984635E+03
f301 1 0.48047328722297E+04
f310 1 -0.14060018110572E+03
f400 1 0.22425353263397E+04
f005 1 0.17914500029660E+04
f104 1 -0.98184202293571E+03
f113 1 0.61294305063749E+02
f203 1 -0.27151696719548E+04
f212 1 0.26119013667838E+04
f221 1 -0.61703073530707E+04
f302 1 -0.48833736184025E+04
f311 1 0.10049289144454E+04
f320 1 0.28708061338852E+03
f401 1 0.67852017509792E+04
f410 1 -0.10489708631647E+04
f500 1 0.74727382498639E+03
f006 1 0.20496523413380E+04
f105 1 0.24807517966824E+03
f114 1 -0.19578362789532E+04
f204 1 0.70166633265091E+02
f213 1 0.51823676755422E+04
f222 1 -0.29736603824162E+04
f303 1 -0.39068887749886E+04
f312 1 0.22707809418082E+04
f321 1 0.23793551966211E+05
f330 1 -0.34932314882947E+04
f402 1 0.85923207392547E+03
f411 1 -0.11327987267957E+05
f420 1 0.37668571305335E+03
f501 1 -0.15953549707091E+05
f510 1 0.14890386471456E+04
f600 1 0.51484402685677E+03
f007 1 -0.54617014746870E+04
f106 1 -0.69943515992635E+02
f115 1 0.17427705522754E+04
f205 1 0.29147560120520E+03
f214 1 -0.33646004327917E+04
f223 1 -0.11202273117182E+04
f304 1 -0.38323335633188E+03
f313 1 0.26441151817245E+04
f322 1 0.19366049577246E+04
f331 1 0.38175718811604E+04
f403 1 0.30778367811357E+04
f412 1 -0.26353881747532E+04
f421 1 0.83999500575225E+04
f430 1 -0.52450951528119E+04
f502 1 -0.34729416630406E+03
f511 1 -0.50050684462558E+04
f520 1 -0.28211904320344E+04
f601 1 -0.10580696087439E+05
f610 1 0.53782996209764E+04
f700 1 -0.99734750908249E+03
f008 1 -0.74046834718425E+03
f107 0 0.00000000000000E+00
f116 0 0.00000000000000E+00
f206 0 0.00000000000000E+00
f215 0 0.00000000000000E+00
f224 0 0.00000000000000E+00
f305 0 0.00000000000000E+00
f314 0 0.00000000000000E+00
f323 0 0.00000000000000E+00
f332 0 0.00000000000000E+00
f404 0 0.00000000000000E+00
f413 0 0.00000000000000E+00
f422 0 0.00000000000000E+00
f431 0 0.00000000000000E+00
f440 0 0.00000000000000E+00
f503 0 0.00000000000000E+00
f512 0 0.00000000000000E+00
f521 0 0.00000000000000E+00
f530 0 0.00000000000000E+00
f602 0 0.00000000000000E+00
f611 0 0.00000000000000E+00
f620 0 0.00000000000000E+00
f701 0 0.00000000000000E+00
f710 0 0.00000000000000E+00
f800 0 0.00000000000000E+00
end




DIPOLE (CCSD(T)/aug-cc-pV(6+d)Z,after adding the corrections,dump=1,17Sept2013 (the complete surface up to 10000cm-1)
rank 3
NPARAM 72 99 0
TYPE xy2_pq_coeff
COEFF list (powers or list)
COORDS linear linear cosrho
Orders 10 10 10
Parameters
re 0 0.133600000000E+01
alphae 0 0.922000000000E+02
f03y1y0y0 7 0.00478832298768 0.188126995065E-02
f04y1y0y1 7 -0.76979371155700 0.766116107791E+00
f05y2y0y0 6 -0.23510259705300 0.234163364342E+00
f06y1y0y2 6 0.22148707034900 -0.214848575074E+00
f07y2y0y1 6 0.39210356641800 -0.381130329106E+00
f08y2y1y0 6 -0.23531323856200 0.210289632116E+00
f09y3y0y0 6 -0.20192058475000 0.184308182225E+00
f10y1y0y3 5 -0.04406670432450 0.151243953097E+00
f11y2y0y2 5 -0.08155801815960 0.208288272186E+00
f12y2y1y1 5 -0.22732589567600 0.290896625756E+00
f13y3y0y1 5 -0.42901497958100 -0.539593935011E+00
f14y3y1y0 5 -0.08342893145700 -0.765728139874E-01
f15y4y0y0 0 0.32742586865100 -0.000000000000E+00
f16y1y0y4 4 0.35835788269200 -0.358361323318E+00
f17y2y0y3 4 0.01101719774270 -0.106958901383E+00
f18y2y1y2 4 0.86537852828000 -0.636390589538E+00
f19y3y0y2 4 -0.74141092287700 0.909716442709E+00
f20y3y1y1 4 -0.31440493326500 0.319030654909E+00
f21y3y2y0 0 0.00000000000000 -0.000000000000E+00
f22y4y0y1 4 0.84582980447000 0.960307875670E-01
f23y4y1y0 4 -0.34837144518800 0.625585129492E-01
f24y5y0y0 3 0.47161811756700 -0.429623851011E+00
f25y1y0y5 3 -0.46659525419400 0.132994431725E+00
f26y2y0y4 3 -0.45517814081000 0.457424364472E-01
f27y2y1y3 3 0.85332644680100 -0.578239381328E+00
f28y3y0y3 3 0.34423282322100 -0.378059389399E+00
f29y3y1y2 3 1.45102983805000 -0.345734705690E+00
f30y3y2y1 3 1.07338903107000 -0.138889718222E+01
f31y4y0y2 3 -1.75612011876000 0.251992958237E+00
f33y4y1y1 3 -3.34559352047000 -0.117357241483E+00
f33y4y2y0 3 0.00000000000000 0.452469091923E+00
f34y5y0y1 3 2.02849627363000 0.223776601391E+00
f35y5y1y0 3 1.19866670605000 0.764208120241E+00
f36y6y0y0 3 -9.26719338566000 -0.105614296386E+01
f37y1y0y6 0 0.00000000000000 0.000000000000E+00
f38y2y0y5 0 0.00000000000000 0.000000000000E+00
f39y2y1y4 0 0.00000000000000 0.000000000000E+00
f40y3y0y4 0 0.00000000000000 0.000000000000E+00
f41y3y1y3 0 0.00000000000000 0.000000000000E+00
f42y3y2y2 0 0.00000000000000 0.000000000000E+00
f43y4y0y3 0 0.00000000000000 0.000000000000E+00
f44y4y1y2 0 0.00000000000000 0.000000000000E+00
f45y4y2y1 0 0.00000000000000 0.000000000000E+00
f46y4y3y0 0 0.00000000000000 0.000000000000E+00
f47y5y0y2 0 0.00000000000000 0.000000000000E+00
f48y5y1y1 0 0.00000000000000 0.000000000000E+00
f49y5y2y0 0 0.00000000000000 0.000000000000E+00
f50y6y0y1 0 0.00000000000000 0.000000000000E+00
f51y6y1y0 0 0.00000000000000 0.000000000000E+00
f52y7y0y0 0 0.00000000000000 0.000000000000E+00
f53y1y0y7 0 0.00000000000000 0.000000000000E+00
f54y2y0y6 0 0.00000000000000 0.000000000000E+00
f55y2y1y5 0 0.00000000000000 0.000000000000E+00
f56y3y0y5 0 0.00000000000000 0.000000000000E+00
f57y3y1y4 0 0.00000000000000 0.000000000000E+00
f58y3y2y3 0 0.00000000000000 0.000000000000E+00
f59y4y0y4 0 0.00000000000000 0.000000000000E+00
f60y4y1y3 0 0.00000000000000 0.000000000000E+00
f61y4y2y2 0 0.00000000000000 0.000000000000E+00
f62y4y3y1 0 0.00000000000000 0.000000000000E+00
f63y5y0y3 0 0.00000000000000 0.000000000000E+00
f64y5y1y2 0 0.00000000000000 0.000000000000E+00
f65y5y2y1 0 0.00000000000000 0.000000000000E+00
f66y5y3y0 0 0.00000000000000 0.000000000000E+00
f67y6y0y2 0 0.00000000000000 0.000000000000E+00
f68y6y1y1 0 0.00000000000000 0.000000000000E+00
f69y6y2y0 0 0.00000000000000 0.000000000000E+00
f70y7y0y1 0 0.00000000000000 0.000000000000E+00
f71y7y1y0 0 0.00000000000000 0.000000000000E+00
f72y8y0y0 0 0.00000000000000 0.000000000000E+00
re 0 0.133600000000E+01
alphae 0 0.922000000000E+02
dummy 0 0.000000000000E+00
dummy 0 0.000000000000E+00
xp(1) 8 0.97158658697800 0.970377596060E+00
x0x0x1 7 -0.15466926924400 -0.156837114757E+00
x1x0x0 7 -0.01035470359510 -0.165764169315E-01
x0x0x2 7 0.63167822571900 0.632564543297E+00
x0x2x0 7 0.46830660318200 0.464408035796E+00
x1x0x1 7 -0.19974418476500 -0.197975403186E+00
x2x0x0 7 -0.16094506834900 -0.160434409419E+00
x0x0x3 6 0.14924506451000 0.168021430016E+00
x0x2x1 6 -0.19313674405600 -0.192829161785E+00
x1x0x2 6 0.25356003627700 0.250755966598E+00
x1x2x0 6 0.07494271031310 0.493970051598E-01
x2x0x1 6 0.09784586236700 0.106134206589E+00
x3x0x0 6 -0.24732253159900 -0.198725147750E+00
x0x0x4 6 0.49789943549500 0.481235276461E+00
x0x2x2 6 0.13972743185600 0.850017480509E-01
x0x4x0 6 0.00000000000000 -0.160926567199E+00
x1x0x3 6 -0.29647890379300 -0.394103045003E+00
x1x2x1 6 0.03755065171560 -0.107046936500E+00
x2x0x2 6 0.11894339122000 -0.106097561780E+00
x2x2x0 6 0.15024967971300 -0.739618226906E-01
x3x0x1 6 -0.38093278215600 -0.132298443049E+00
x4x0x0 6 0.39823892560300 0.103698808754E+00
x0x0x5 5 0.41943697460200 0.348637678516E+00
x0x2x3 5 -0.07972312399300 -0.100924455228E+00
x0x4x1 5 0.84442182139600 0.808045360441E+00
x1x0x4 5 -0.18166970891600 -0.152855330175E+00
x1x2x2 5 0.39566287501700 0.394348766397E+00
x1x4x0 8 0.53960680895200 -0.282422619877E-01
x2x0x3 5 -0.71381799596100 -0.523285558738E+00
x2x2x1 5 -0.77371325694500 -0.686994272833E+00
x3x0x2 5 -0.11891843592600 0.237868538360E+00
x3x2x0 5 -0.11903065250500 0.264312310529E+00
x4x0x1 5 0.52299946792400 -0.202465039141E+00
x5x0x0 5 0.14494631365200 -0.169683589586E+00
x0x0x6 4 0.83561928873700 0.859743150583E+00
x0x2x4 4 -0.11028723925200 0.715550992910E-01
x0x4x2 4 -0.99393679562700 -0.431374041054E-01
x0x6x0 4 -0.81344284335100 -0.634793447797E+00
x1x0x5 4 -0.26744777730700 0.507989935346E+00
x1x2x3 4 1.39085188424000 0.983624523679E+00
x1x4x1 4 0.19471359578300 -0.274865665947E+00
x2x0x4 8 0.36788560167500 -0.529971789098E-01
x2x2x2 0 0.75201022025000 0.000000000000E+00
x2x4x0 4 1.78047067626000 0.550282019437E+01
x3x0x3 8 -2.35559011703000 -0.366302249333E-01
x3x2x1 4 -2.47076517208000 -0.689530664791E+00
x4x0x2 4 0.00000000000000 0.309583579164E+01
x4x2x0 4 4.59039539209000 0.422395308098E+00
x5x0x1 0 0.51785284265400 0.000000000000E+00
x6x0x0 4 -7.83392690144000 -0.124884010688E+01
x0x0x7 0 0.00000000000000 0.000000000000E+00
x0x2x5 0 0.00000000000000 0.000000000000E+00
x0x4x3 0 0.00000000000000 0.000000000000E+00
x0x6x1 0 0.00000000000000 0.000000000000E+00
x1x0x6 0 0.00000000000000 0.000000000000E+00
x1x2x4 0 0.00000000000000 0.000000000000E+00
x1x4x2 0 0.00000000000000 0.000000000000E+00
x1x6x0 0 0.00000000000000 0.000000000000E+00
x2x0x5 0 0.00000000000000 0.000000000000E+00
x2x2x3 0 0.00000000000000 0.000000000000E+00
x2x4x1 0 0.00000000000000 0.000000000000E+00
x3x0x4 0 0.00000000000000 0.000000000000E+00
x3x2x2 0 0.00000000000000 0.000000000000E+00
x3x4x0 0 0.00000000000000 0.000000000000E+00
x4x0x3 0 0.00000000000000 0.000000000000E+00
x4x2x1 0 0.00000000000000 0.000000000000E+00
x5x0x2 0 0.00000000000000 0.000000000000E+00
x5x2x0 0 0.00000000000000 0.000000000000E+00
x6x0x1 0 0.00000000000000 0.000000000000E+00
x7x0x0 0 0.00000000000000 0.000000000000E+00
x0x0x8 0 0.00000000000000 0.000000000000E+00
x0x2x6 0 0.00000000000000 0.000000000000E+00
x0x4x4 0 0.00000000000000 0.000000000000E+00
x0x6x2 0 0.00000000000000 0.000000000000E+00
x0x8x0 0 0.00000000000000 0.000000000000E+00
x1x0x7 0 0.00000000000000 0.000000000000E+00
x1x2x5 0 0.00000000000000 0.000000000000E+00
x1x4x3 0 0.00000000000000 0.000000000000E+00
x1x6x1 0 0.00000000000000 0.000000000000E+00
x2x0x6 0 0.00000000000000 0.000000000000E+00
x2x2x4 0 0.00000000000000 0.000000000000E+00
x2x4x2 0 0.00000000000000 0.000000000000E+00
x2x6x0 0 0.00000000000000 0.000000000000E+00
x3x0x5 0 0.00000000000000 0.000000000000E+00
x3x2x3 0 0.00000000000000 0.000000000000E+00
x3x4x1 0 0.00000000000000 0.000000000000E+00
x4x0x4 0 0.00000000000000 0.000000000000E+00
x4x2x2 0 0.00000000000000 0.000000000000E+00
x4x4x0 0 0.00000000000000 0.000000000000E+00
x5x0x3 0 0.00000000000000 0.000000000000E+00
x5x2x1 0 0.00000000000000 0.000000000000E+00
x6x0x2 0 0.00000000000000 0.000000000000E+00
x6x2x0 0 0.00000000000000 0.000000000000E+00
x7x0x1 0 0.00000000000000 0.000000000000E+00
x8x0x0 0 0.00000000000000 0.000000000000E+00
end


1 change: 1 addition & 0 deletions docs/source/potentials.rst
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Expand Up @@ -38,6 +38,7 @@ The ``Potential`` (``Poten``) block used to specify a PEF, has the following gen
...
end

For an example, see `h2s_step1.inp </input/h2s_step1.inp>`_ where this PES is used.

Here ``NPARAM`` is used to specify the number of parameters used to define the PES. ``POT_TYPE`` is the name of the potential energy surface being used which is defined in the ``pot_*.f90 file``. The keywords ``COEFF`` indicates if the potential contains a list of parameter values (``LIST``) or values with the corresponding expansion powers (``POWERS``), e.g. (for H\ :sub:`2`\ CO):
::
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