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| mem 8 gb | ||
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| ( CALCULATION OF VIBRATION ENERGIES FOR XY2 MOLECULE ) | ||
| ( SiH2 from Per Jensen-Polyanskii paper ) | ||
| ( 2006, Morbid type PES ) | ||
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| KinOrder 6 (Max order in the kinetic energy expansion) | ||
| PotOrder 8 (Max order in the potential energy expansion) | ||
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| Natoms 3 (Number of atoms) | ||
| Nmodes 3 (Number of modes = 3*Natoms-6) | ||
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| (ACTIVE SPACE CUTOFFS:) | ||
| PRIMITIVES | ||
| Npolyads 24 (how many polyads we calculate) | ||
| enercut 78000.0 (energy cut in the primitive matrix for the diagonalization) | ||
| END | ||
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| 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 | ||
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| SYMGROUP C2v(M) | ||
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| DIAGONALIZER | ||
| SYEV | ||
| end | ||
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| verbose 5 | ||
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| 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) | ||
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| ZMAT | ||
| Si 0 0 0 0 27.97692654 | ||
| H 1 0 0 0 1.007825032 | ||
| H 1 2 0 0 1.007825032 | ||
| end | ||
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| DIAGONALIZER | ||
| SYEV | ||
| end | ||
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| CHECK_POINT | ||
| ascii | ||
| kinetic save | ||
| potential save | ||
| external save | ||
| basis_set save | ||
| contract save | ||
| matelem save split | ||
| extmatelem save split | ||
| eigenfunc save | ||
| END | ||
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| (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 | ||
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| EQUILIBRIUM | ||
| re 9 1.5144017558 | ||
| re 9 1.5144017558 | ||
| alphae 9 92.00507388 DEG | ||
| end | ||
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| SPECPARAM | ||
| aa1 0 0.127050746200E+01 | ||
| aa1 0 0.127050746200E+01 | ||
| END | ||
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| 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 | ||
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| 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 | ||
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