Example of the TROVE input file
( CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE ) ( H2S from Per Jensen-Polyansky paper ) ( 2006, Morbid type PES )
KinOrder 4 (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) END
CONTRACTION Npolyads 12 (how many polyads contract to) enercut 50000.0 (energy cut in the primitive matrix for the diagonalization) END
SYMGROUP C2v(M)
DIAGONALIZER SYEV end
verbose 5
dstep 1.0e-02 (finite difference element for each mode ) COORDS linear (type of the internal coordinates: linear or local) TRANSFORM r-rho (transformation type, from Z-matrix to user-defined) MOLTYPE XY2 (Identifying type of the Molecule (e.g. XY3)) REFER-CONF RIGID (Reference configuarion: RIGID or NON-RIGID)
(ZMAT-type coordinates and atomic masses)
ZMAT
S 0 0 0 0 31.97207070
H 1 0 0 0 1.00782505
H 1 2 0 0 1.00782505
end
(description of the basis set) BASIS 0,'JKtau', Jrot 0 1,'numerov','linear', 'morse', range 0, 1, r 2, resc 2.0, points 2000,borders -0.8,1.40 1,'numerov','linear', 'morse', range 0, 1, r 2, resc 2.0, points 2000,borders -0.8,1.40 2,'numerov','linear', 'linear', range 0, 2, r 2, resc 1.0, points 800,borders 4.0,150.0 deg END
CHECK_POINT hamiltonian save ascii external save (used for dipole) potential save kinetic save basis_set save CONTRACT save matelem save split extmatelem save split EIGENFUNC save END
sparse
EQUILIBRIUM re13 1 1.335946936 re13 1 1.335946936 alphae 0 92.23305449 DEG end
SPECPARAM aa 0 1.80000000d0 aa 0 1.80000000d0 END
POTEN NPARAM 99 POT_TYPE poten_xy2_tyuterev COEFF list (powers or list) B1 0 0.50000000000000E+06 B2 0 0.50000000000000E+05 G1 0 0.15000000000000E+02 G2 0 0.10000000000000E+02 F_0_0_0 0 0.00000000000000E+00 F_0_0_1 1 0.66558757946989E+02 F_1_0_0 1 -0.13835270702230E+02 F_0_0_2 1 0.19241706419359E+05 F_1_0_1 1 -0.39085933055337E+04 F_1_1_0 1 -0.31149355752404E+03 F_2_0_0 1 0.33290745334086E+05 F_0_0_3 1 0.10343666713265E+04 F_1_0_2 1 -0.48165782117836E+04 F_1_1_1 1 0.41354718940233E+04 F_2_0_1 1 -0.72043145530624E+03 F_2_1_0 1 0.48511933758098E+02 F_3_0_0 1 0.12117283124837E+04 F_0_0_4 1 0.44464671636921E+04 F_1_0_3 1 0.33571659849809E+04 F_1_1_2 1 0.31029051718113E+04 F_2_0_2 1 -0.58338973338342E+04 F_2_1_1 1 -0.44328192731276E+04 F_2_2_0 1 -0.24878275859011E+03 F_3_0_1 1 0.14947055312873E+05 F_3_1_0 1 -0.55841271688198E+03 F_4_0_0 1 0.21296945363004E+04 F_0_0_5 1 -0.50508896424493E+03 F_1_0_4 1 -0.26093552185759E+02 F_1_1_3 1 -0.25329228512041E+04 F_2_0_3 1 -0.51902737935966E+03 F_2_1_2 1 0.21617069817315E+04 F_2_2_1 1 -0.31115676847174E+04 F_3_0_2 1 -0.50618744688911E+04 F_3_1_1 1 -0.41693530983475E+04 F_3_2_0 1 -0.42939103081242E+03 F_4_0_1 1 -0.17784572512185E+04 F_4_1_0 1 -0.13725963435798E+04 F_5_0_0 1 0.91502663553729E+03 F_0_0_6 1 0.20597478671198E+04 F_1_0_5 1 -0.38110893723882E+04 F_1_1_4 1 -0.40149855742427E+04 F_2_0_4 1 0.35684903849649E+03 F_2_1_3 1 0.76380134684412E+04 F_2_2_2 1 0.13282205301593E+04 F_3_0_3 1 -0.22296302452430E+05 F_3_1_2 1 0.19829621606016E+03 F_3_2_1 1 0.14523940021696E+05 F_3_3_0 1 -0.34239718850476E+04 F_4_0_2 1 0.20380116378782E+04 F_4_1_1 1 0.27065962177979E+05 F_4_2_0 1 0.27067823765539E+04 F_5_0_1 1 -0.17892025481676E+05 F_5_1_0 1 0.44073077022432E+04 F_6_0_0 1 0.33088079351590E+03 F_0_0_7 1 -0.34693044353783E+02 F_1_0_6 1 0.57311789852071E+01 F_1_1_5 1 0.61709400787943E+03 F_2_0_5 1 -0.16909937092592E+03 F_2_1_4 1 -0.10976812366289E+04 F_2_2_3 1 0.10266084327629E+04 F_3_0_4 1 0.41150065363337E+03 F_3_1_3 1 -0.99777814797890E+02 F_3_2_2 1 -0.15537361203941E+04 F_3_3_1 1 -0.88242728757078E+04 F_4_0_3 1 -0.69333622980059E+03 F_4_1_2 1 -0.70187546546645E+03 F_4_2_1 1 -0.71361655720700E+04 F_4_3_0 1 -0.33704787735331E+04 F_5_0_2 1 -0.22850354518147E+03 F_5_1_1 1 -0.89773184878870E+04 F_5_2_0 1 0.37396979760858E+03 F_6_0_1 1 -0.24308008877128E+04 F_6_1_0 1 0.14637756586301E+04 F_7_0_0 1 -0.17972145991843E+03 F_0_0_8 1 -0.93650429181993E+02 F_1_0_7 1 0.36713925059079E+02 F_1_1_6 1 0.36968585044722E+02 F_2_0_6 1 0.68482654708134E+03 F_2_1_5 1 -0.50322851565079E+03 F_2_2_4 1 0.22143906652684E+04 F_3_0_5 1 -0.92367919806888E+03 F_3_1_4 1 0.89951389954746E+03 F_3_2_3 1 -0.40263060504651E+03 F_3_3_2 1 -0.16132961209683E+04 F_4_0_4 1 0.10323760435564E+04 F_4_1_3 1 -0.17087943370917E+03 F_4_2_2 1 0.46314280115681E+02 F_4_3_1 1 0.12241105997100E+04 F_4_4_0 1 -0.75868613299014E+04 F_5_0_3 1 0.24245831723843E+03 F_5_1_2 1 0.98584834963982E+03 F_5_2_1 1 0.15449893868580E+04 F_5_3_0 1 -0.34420115465232E+04 F_6_0_2 1 -0.20826405470290E+03 F_6_1_1 1 0.40446498074108E+04 F_6_2_0 1 -0.37419323099604E+04 F_7_0_1 1 0.99617055424284E+03 F_7_1_0 1 -0.55293683662689E+03 F_8_0_0 1 0.89266911359335E+02 end
DIPOLE (DMS3:f12-pVQZ) rank 3 NPARAM 72 99 0 TYPE xy2_pq_coeff COEFF list (powers or list) COORDS linear linear cosrho Orders 4 4 4 Parameters re 0 0.133600000000E+01 alphae 0 0.922000000000E+02 f03y1y0y0 7 -0.00816381812308d0 f04y1y0y1 7 0.780098952603d0 f05y2y0y0 6 0.223371981342d0 f06y1y0y2 6 -0.241381576171d0 f07y2y0y1 6 -0.370227208108d0 f08y2y1y0 6 0.199704784368d0 f09y3y0y0 6 0.166434873525d0 f10y1y0y3 5 0.158378246956d0 f11y2y0y2 5 0.194858473441d0 f12y2y1y1 5 0.629949309998d0 f13y3y0y1 5 -0.704911805546d0 f14y3y1y0 5 -0.0712847872614d0 f15y4y0y0 4 -0.0501322107482d0 f16y1y0y4 4 -0.152249298434d0 f17y2y0y3 4 -0.00242743550871d0 f18y2y1y2 4 -0.301888853888d0 f19y3y0y2 4 0.673123470301d0 f20y3y1y1 4 0.288684058924d0 f21y3y2y0 4 -0.0228984996042d0 f22y4y0y1 4 0.0871286102004d0 f23y4y1y0 4 -0.0575600087011d0 f24y5y0y0 3 -0.146622711335d0 f25y1y0y5 3 0.0891365657224d0 f26y2y0y4 3 0.0482836421047d0 f27y2y1y3 3 -0.943039955974d0 f28y3y0y3 3 -0.294627411659d0 f29y3y1y2 3 -0.370889326942d0 f30y3y2y1 3 3.26835911709d0 f31y4y0y2 3 -0.0735779194474d0 f33y4y1y1 3 -1.66975815804d0 f33y4y2y0 3 0.107241666365d0 f34y5y0y1 3 1.004421768d0 f35y5y1y0 3 0.0822674467561d0 f36y6y0y0 3 0.182870627043d0 f37y1y0y6 2 -0.627495693052d0 f38y2y0y5 2 -0.223562407218d0 f39y2y1y4 2 -1.95629458106d0 f40y3y0y4 2 1.26935380052d0 f41y3y1y3 2 1.09389125021d0 f42y3y2y2 2 -0.800929145701d0 f43y4y0y3 2 -0.288364781648d0 f44y4y1y2 2 0.614002392111d0 f45y4y2y1 2 -3.09834160735d0 f46y4y3y0 2 -0.542615466462d0 f47y5y0y2 2 -0.615952806276d0 f48y5y1y1 2 1.79639486168d0 f49y5y2y0 2 0.235244276554d0 f50y6y0y1 2 -0.950869498909d0 f51y6y1y0 2 -0.21185736393d0 f52y7y0y0 2 -0.0780672199457d0 f53y1y0y7 0 0.000000000000E+00 f54y2y0y6 0 0.000000000000E+00 f55y2y1y5 0 0.000000000000E+00 f56y3y0y5 0 0.000000000000E+00 f57y3y1y4 0 0.000000000000E+00 f58y3y2y3 0 0.000000000000E+00 f59y4y0y4 0 0.000000000000E+00 f60y4y1y3 0 0.000000000000E+00 f61y4y2y2 0 0.000000000000E+00 f62y4y3y1 0 0.000000000000E+00 f63y5y0y3 0 0.000000000000E+00 f64y5y1y2 0 0.000000000000E+00 f65y5y2y1 0 0.000000000000E+00 f66y5y3y0 0 0.000000000000E+00 f67y6y0y2 0 0.000000000000E+00 f68y6y1y1 0 0.000000000000E+00 f69y6y2y0 0 0.000000000000E+00 f70y7y0y1 0 0.000000000000E+00 f71y7y1y0 0 0.000000000000E+00 f72y8y0y0 0 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 1.00996190700d0 x0x0x1 7 -0.173356277075d0 x1x0x0 7 0.0059742437393d0 x0x0x2 7 0.672338876056d0 x0x2x0 7 0.462146895631d0 x1x0x1 7 -0.20452439174d0 x2x0x0 7 -0.154954172888d0 x0x0x3 6 0.185735303832d0 x0x2x1 6 -0.172338104721d0 x1x0x2 6 0.248342629081d0 x1x2x0 6 0.0670735523747d0 x2x0x1 6 0.0846311303319d0 x3x0x0 6 -0.202698907223d0 x0x0x4 6 0.456480654844d0 x0x2x2 6 0.07133374706d0 x0x4x0 6 -0.133797273911d0 x1x0x3 6 -0.407425843925d0 x1x2x1 6 -0.096920241122d0 x2x0x2 6 0.130237629582d0 x2x2x0 6 -0.0504041976858d0 x3x0x1 6 0.0376709697578d0 x4x0x0 6 0.0637143876101d0 x0x0x5 5 0.100504536942d0 x0x2x3 5 -0.152880543902d0 x0x4x1 5 0.606288827658d0 x1x0x4 5 -0.189047600793d0 x1x2x2 5 0.298243079636d0 x1x4x0 5 -0.027904106836d0 x2x0x3 5 -0.411869441202d0 x2x2x1 5 -0.422271146693d0 x3x0x2 5 0.0123954052637d0 x3x2x0 5 0.0835107634672d0 x4x0x1 5 0.0241562871019d0 x5x0x0 5 0.111087821513d0 x0x0x6 4 0.998023860129d0 x0x2x4 4 0.0777177456402d0 x0x4x2 4 -0.358021318356d0 x0x6x0 4 -0.620347481097d0 x1x0x5 4 0.486243591888d0 x1x2x3 4 1.19822245827d0 x1x4x1 4 -0.114071699815d0 x2x0x4 4 0.187484630455d0 x2x2x2 4 0.00666547878418d0 x2x4x0 4 0.108138311514d0 x3x0x3 4 0.252224252799d0 x3x2x1 4 -0.539899157318d0 x4x0x2 4 0.154995033122d0 x4x2x0 4 -0.244759754761d0 x5x0x1 4 -0.00496709390485d x6x0x0 4 -0.107549134147d0 x0x0x7 3 0.625647747735d0 x0x2x5 3 0.221452879902d0 x0x4x3 3 0.972670486374d0 x0x6x1 3 0.0751751906524d0 x1x0x6 3 0.617645166582d0 x1x2x4 3 0.415280582145d0 x1x4x2 3 -0.630646309761d0 x1x6x0 3 -1.99242116173d0 x2x0x5 3 -0.409523411574d0 x2x2x3 3 -0.67195522245d0 x2x4x1 3 0.387883787338d0 x3x0x4 3 -0.337418273335d0 x3x2x2 3 1.03474232451d0 x3x4x0 3 -0.436958601672d0 x4x0x3 3 0.518048465221d0 x4x2x1 3 0.75422058878d0 x5x0x2 3 -0.529691798627d0 x5x2x0 3 0.252476017527d0 x6x0x1 3 0.00538208702223d0 x7x0x0 3 0.0435636010183d0 x0x0x8 0 0d0 x0x2x6 0 0d0 x0x4x4 0 0d0 x0x6x2 0 0.000000000000E+00 x0x8x0 0 0.000000000000E+00 x1x0x7 0 0.000000000000E+00 x1x2x5 0 0.000000000000E+00 x1x4x3 0 0.000000000000E+00 x1x6x1 0 0.000000000000E+00 x2x0x6 0 0.000000000000E+00 x2x2x4 0 0.000000000000E+00 x2x4x2 0 0.000000000000E+00 x2x6x0 0 0.000000000000E+00 x3x0x5 0 0.000000000000E+00 x3x2x3 0 0.000000000000E+00 x3x4x1 0 0.000000000000E+00 x4x0x4 0 0.000000000000E+00 x4x2x2 0 0.000000000000E+00 x4x4x0 0 0.000000000000E+00 x5x0x3 0 0.000000000000E+00 x5x2x1 0 0.000000000000E+00 x6x0x2 0 0.000000000000E+00 x6x2x0 0 0.000000000000E+00 x7x0x1 0 0.000000000000E+00 x8x0x0 0 0.000000000000E+00 end