mem 8 gb ( CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE ) ( SiH2 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 24 (how many polyads we calculate) enercut 78000.0 (energy cut in the primitive matrix for the diagonalization) END CONTRACTION Npolyads 24 (how many polyads we calculate) enercut 30000.0 (energy cut in the primitive matrix for the diagonalization) degeneracy 1e-1 (threashold to define degeneracy) sample_points 60 sample_attempts 500 symm_toler 1e-5 coeff_thresh 1e-16 ( rotsym euler ) END SYMGROUP C2v(M) DIAGONALIZER SYEV end verbose 5 dstep 2.0e-03 (finite difference element for each mode ) COORDS linear (type of the internal coordinates: linear or local) TRANSFORM r-rho-z (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 SiH2 (Identifying the Molecule, e.g. PH3, BiH3 - optional) REFER-CONF NON-RIGID (Reference configuarion: RIGID or NON-RIGID) ZMAT Si 0 0 0 0 27.97692654 H 1 0 0 0 1.007825032 H 1 2 0 0 1.007825032 end DIAGONALIZER SYEV end CHECK_POINT ascii kinetic save potential save external save basis_set save contract save matelem save split extmatelem save split eigenfunc save END (type chi_kin chi_pot) BASIS 0,'JKtau', Jrot 0 1,'numerov','linear', 'morse', range 0, 12, r 8, resc 2.0, points 3000,borders -0.8,1.40 1,'numerov','linear', 'morse', range 0, 12, r 8, resc 2.0, points 3000,borders -0.8,1.40 2,'numerov','linear', 'linear', range 0, 24, r 8, resc 1.0, points 3000,borders 10.0,160.0 deg END EQUILIBRIUM re 9 1.5144017558 re 9 1.5144017558 alphae 9 92.00507388 DEG end SPECPARAM aa1 0 0.127050746200E+01 aa1 0 0.127050746200E+01 END POTEN (SiH2_12.inp) NPARAM 102 POT_TYPE POTEN_XY2_MORSE_COS COEFF list (powers or list) RE13 1 0.15144017558000E+01 ALPHAE 1 0.92005073880000E+02 AA 1 0.12705074620000E+01 B1 1 0.50000000000000E+06 B2 1 0.50000000000000E+05 G1 1 0.15000000000000E+02 G2 1 0.10000000000000E+02 V0 0 0.00000000000000E+00 F_0_0_1 1 -0.11243403302598E+02 F_1_0_0 1 -0.94842865087918E+01 F_0_0_2 1 0.17366522840412E+05 F_1_0_1 1 -0.25278354456474E+04 F_1_1_0 1 0.20295521820240E+03 F_2_0_0 1 0.38448640879698E+05 F_0_0_3 1 0.27058767090918E+04 F_1_0_2 0 -0.47718397149800E+04 F_1_1_1 0 0.50643989272900E+04 F_2_0_1 0 -0.71080928077800E+03 F_2_1_0 0 0.10686442656800E+03 F_3_0_0 0 -0.72070514638000E+04 F_0_0_4 0 0.49417567611100E+04 F_1_0_3 0 -0.19716938801800E+04 F_1_1_2 0 0.38545573208100E+04 F_2_0_2 0 -0.52979233109200E+04 F_2_1_1 0 0.14785748436200E+04 F_2_2_0 0 -0.25904183000400E+03 F_3_0_1 0 0.61342662268000E+03 F_3_1_0 0 -0.46592611312900E+03 F_4_0_0 0 0.18393542757800E+04 F_0_0_5 0 -0.19063209017700E+04 F_1_0_4 0 0.23033427250700E+03 F_1_1_3 0 0.44325395646700E+04 F_2_0_3 0 0.21254773372200E+03 F_2_1_2 0 0.24428800421200E+04 F_2_2_1 0 0.35594648801800E+04 F_3_0_2 0 -0.49227794443400E+04 F_3_1_1 0 -0.62842214311200E+03 F_3_2_0 0 -0.32341876680500E+04 F_4_0_1 0 -0.13758439163300E+03 F_4_1_0 0 -0.35633804676300E+04 F_5_0_0 0 0.10354860940900E+03 F_0_0_6 0 0.20068992646500E+04 F_1_0_5 0 -0.14126866515900E+04 F_1_1_4 0 -0.39429820715800E+04 F_2_0_4 0 -0.78556151549000E+03 F_2_1_3 0 0.13216135022200E+05 F_2_2_2 0 0.00000000000000E+00 F_3_0_3 0 0.28217359857200E+04 F_3_1_2 0 -0.44208484827100E+04 F_3_2_1 0 0.00000000000000E+00 F_3_3_0 0 -0.75041615610400E+04 F_4_0_2 0 -0.61237046683200E+04 F_4_1_1 0 -0.62263984587600E+03 F_4_2_0 0 -0.93340521983800E+03 F_5_0_1 0 -0.21038541188900E+04 F_5_1_0 0 -0.46030649924000E+04 F_6_0_0 0 0.14910024255900E+04 F_0_0_7 0 0.00000000000000E+00 F_1_0_6 0 0.00000000000000E+00 F_1_1_5 0 0.00000000000000E+00 F_2_0_5 0 0.00000000000000E+00 F_2_1_4 0 0.00000000000000E+00 F_2_2_3 0 0.00000000000000E+00 F_3_0_4 0 0.00000000000000E+00 F_3_1_3 0 0.00000000000000E+00 F_3_2_2 0 0.00000000000000E+00 F_3_3_1 0 0.00000000000000E+00 F_4_0_3 0 0.00000000000000E+00 F_4_1_2 0 0.00000000000000E+00 F_4_2_1 0 0.00000000000000E+00 F_4_3_0 0 0.00000000000000E+00 F_5_0_2 0 0.00000000000000E+00 F_5_1_1 0 0.00000000000000E+00 F_5_2_0 0 0.00000000000000E+00 F_6_0_1 0 0.00000000000000E+00 F_6_1_0 0 0.00000000000000E+00 F_7_0_0 0 0.00000000000000E+00 F_0_0_8 0 0.00000000000000E+00 F_1_0_7 0 0.00000000000000E+00 F_1_1_6 0 0.00000000000000E+00 F_2_0_6 0 0.00000000000000E+00 F_2_1_5 0 0.00000000000000E+00 F_2_2_4 0 0.00000000000000E+00 F_3_0_5 0 0.00000000000000E+00 F_3_1_4 0 0.00000000000000E+00 F_3_2_3 0 0.00000000000000E+00 F_3_3_2 0 0.00000000000000E+00 F_4_0_4 0 0.00000000000000E+00 F_4_1_3 0 0.00000000000000E+00 F_4_2_2 0 0.00000000000000E+00 F_4_3_1 0 0.00000000000000E+00 F_4_4_0 0 0.00000000000000E+00 F_5_0_3 0 0.00000000000000E+00 F_5_1_2 0 0.00000000000000E+00 F_5_2_1 0 0.00000000000000E+00 F_5_3_0 0 0.00000000000000E+00 F_6_0_2 0 0.00000000000000E+00 F_6_1_1 0 0.00000000000000E+00 F_6_2_0 0 0.00000000000000E+00 F_7_0_1 0 0.00000000000000E+00 F_7_1_0 0 0.00000000000000E+00 F_8_0_0 0 0.00000000000000E+00 end DIPOLE rank 3 NPARAM 72 99 0 TYPE xy2_pq_coeff COEFF list (powers or list) COORDS linear linear linear Orders 6 6 6 dstep 0.005 0.005 0.005 Parameters re 0 0.152000000000E+01 alphae 0 0.945000000000E+02 f_1_0_0 7 -0.170274198034E+01 f_1_0_1 7 -0.122791150585E+00 f_2_0_0 6 -0.519187500441E+00 f_1_0_2 6 0.185415937182E+00 f_2_0_1 6 0.715740118118E+00 f_2_1_0 6 -0.147662628115E+00 f_3_0_0 6 0.598556914831E+00 f_1_0_3 5 -0.254782876878E+00 f_2_0_2 5 -0.134608539883E+00 f_2_1_1 5 -0.432191350340E+00 f_3_0_1 5 0.167534918746E+00 f_3_1_0 5 0.199877673796E+00 f_4_0_0 5 0.241937009449E+00 f_1_0_4 4 0.424402396399E+00 f_2_0_3 3 0.242515351956E+00 f_2_1_2 0 0.000000000000E+00 f_3_0_2 3 0.165887666267E+00 f_3_1_1 3 -0.336680525693E+00 f_3_2_0 0 0.000000000000E+00 f_4_0_1 1 -0.547718047522E+00 f_4_1_0 0 0.000000000000E+00 f_5_0_0 0 0.000000000000E+00 f_1_0_5 0 0.000000000000E+00 f_2_0_4 0 0.000000000000E+00 f_2_1_3 0 0.000000000000E+00 f_3_0_3 0 0.000000000000E+00 f_3_1_2 0 0.000000000000E+00 f_3_2_1 0 0.000000000000E+00 f_4_0_2 0 0.000000000000E+00 f_4_1_1 0 0.000000000000E+00 f_4_2_0 0 0.000000000000E+00 f_5_0_1 0 0.000000000000E+00 f_5_1_0 0 0.000000000000E+00 f_6_0_0 0 0.000000000000E+00 f_1_0_6 0 0.000000000000E+00 f_2_0_5 0 0.000000000000E+00 f_2_1_4 0 0.000000000000E+00 f_3_0_4 0 0.000000000000E+00 f_3_1_3 0 0.000000000000E+00 f_3_2_2 0 0.000000000000E+00 f_4_0_3 0 0.000000000000E+00 f_4_1_2 0 0.000000000000E+00 f_4_2_1 0 0.000000000000E+00 f_4_3_0 0 0.000000000000E+00 f_5_0_2 0 0.000000000000E+00 f_5_1_1 0 0.000000000000E+00 f_5_2_0 0 0.000000000000E+00 f_6_0_1 0 0.000000000000E+00 f_6_1_0 0 0.000000000000E+00 f_7_0_0 0 0.000000000000E+00 f_1_0_7 0 0.000000000000E+00 f_2_0_6 0 0.000000000000E+00 f_2_1_5 0 0.000000000000E+00 f_3_0_5 0 0.000000000000E+00 f_3_1_4 0 0.000000000000E+00 f_3_2_3 0 0.000000000000E+00 f_4_0_4 0 0.000000000000E+00 f_4_1_3 0 0.000000000000E+00 f_4_2_2 0 0.000000000000E+00 f_4_3_1 0 0.000000000000E+00 f_5_0_3 0 0.000000000000E+00 f_5_1_2 0 0.000000000000E+00 f_5_2_1 0 0.000000000000E+00 f_5_3_0 0 0.000000000000E+00 f_6_0_2 0 0.000000000000E+00 f_6_1_1 0 0.000000000000E+00 f_6_2_0 0 0.000000000000E+00 f_7_0_1 0 0.000000000000E+00 f_7_1_0 0 0.000000000000E+00 f_8_0_0 0 0.000000000000E+00 f_4_1_3 0 0.000000000000E+00 re 0 0.152000000000E+01 alphae 0 0.945000000000E+03 a 0 0.000000000000E+00 dummy 0 0.000000000000E+00 xp(1) 9 0.176547582678E+01 x0x0x1 8 -0.492245503195E+01 x1x0x0 7 -0.193070832496E+01 x0x0x2 7 0.900424248416E+01 x0x2x0 7 0.114484321174E+01 x1x0x1 7 -0.116840841811E+01 x2x0x0 7 -0.101953882061E+01 x0x0x3 6 -0.152151621639E+02 x0x2x1 6 -0.837666739155E+00 x1x0x2 6 0.397478800603E+01 x1x2x0 5 0.281068202441E+01 x2x0x1 6 0.243991950651E+00 x3x0x0 5 0.196974447274E+00 x0x0x4 5 0.166479435952E+02 x0x2x2 0 0.000000000000E+00 x0x4x0 5 -0.497159842991E+01 x1x0x3 4 -0.534938935806E+01 x1x2x1 4 0.923022674829E+00 x2x0x2 0 0.000000000000E+00 x2x2x0 4 0.100550735735E+01 x3x0x1 4 0.384995296047E+00 x4x0x0 4 0.558426042004E+00 x0x0x5 1 -0.100853543301E+02 x0x2x3 4 0.269748146577E+00 x0x4x1 3 0.249589764086E+01 x1x0x4 1 0.516062001854E+01 x1x2x2 3 -0.259020975470E+01 x1x4x0 0 0.000000000000E+00 x2x0x3 3 -0.146192512676E+01 x2x2x1 0 0.000000000000E+00 x3x0x2 2 0.385983072014E+00 x3x2x0 2 -0.105976335828E+01 x4x0x1 2 -0.769565825722E+00 x5x0x0 2 0.205422125242E+00 x0x0x6 1 0.256894089673E+01 x0x2x4 1 -0.185570046407E+00 x0x4x2 0 0.000000000000E+00 x0x6x0 1 -0.198458761496E+01 x1x0x5 1 0.150218813897E+01 x1x2x3 0 0.000000000000E+00 x1x4x1 1 0.758176192395E+00 x2x0x4 1 -0.639532381955E+00 x2x2x2 0 0.000000000000E+00 x2x4x0 1 -0.273311819911E+01 x3x0x3 1 0.767466013533E+00 x3x2x1 1 0.104806493873E+01 x4x0x2 0 0.000000000000E+00 x4x2x0 0 0.000000000000E+00 x5x0x1 0 0.000000000000E+00 x6x0x0 1 -0.209765236321E+00 x0x0x7 0 0.000000000000E+00 x0x2x5 0 0.000000000000E+00 x0x4x3 0 0.000000000000E+00 x0x6x1 0 0.000000000000E+00 x1x0x6 0 0.000000000000E+00 x1x2x4 0 0.000000000000E+00 x1x4x2 0 0.000000000000E+00 x1x6x0 0 0.000000000000E+00 x2x0x5 0 0.000000000000E+00 x2x2x3 0 0.000000000000E+00 x2x4x1 0 0.000000000000E+00 x3x0x4 0 0.000000000000E+00 x3x2x2 0 0.000000000000E+00 x3x4x0 0 0.000000000000E+00 x4x0x3 0 0.000000000000E+00 x4x2x1 0 0.000000000000E+00 x5x0x2 0 0.000000000000E+00 x5x2x0 0 0.000000000000E+00 x6x0x1 0 0.000000000000E+00 x7x0x0 0 0.000000000000E+00 x0x0x8 0 0.000000000000E+00 x0x2x6 0 0.000000000000E+00 x0x4x4 0 0.000000000000E+00 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