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franck-condon_calculations [2025/02/07 08:51] – rauhutfranck-condon_calculations [2025/02/07 13:01] (current) – rauhut
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 The following example shows a general program flow involving the ''EVSPEC'' calculations. The following example shows a general program flow involving the ''EVSPEC'' calculations.
  
 +<code>
 +memory,40,m
 +
 +basis=vdz
 +geometry={
 +H   ,,     2.3971901752  ,    -2.3962403391   ,    0.0000000000
 +S   ,,    -0.0873406755  ,    -1.8178592700   ,    0.0000000000
 +S   ,,     0.0117763411  ,     1.8933936636   ,    0.0000000000
 +}
 +
 +basis=vdz
 +hf
 +
 +{xsurf                                            ! reads the PES of the initial electronic
 + disk,where=home,extern='initial.pot'}            ! state from 'initial.pot'
 +
 +poly                                              ! Transform  the initial PES to the
 +vscf,pot=poly                                     ! representation in terms of the normal
 +vci,pot=poly                                      ! coordinates of the final PES
 +                                                  ! (stored in 'final.pot'), and fit it
 +{pestrans,info=1                                  ! with polynomial functions.
 + disk,where=home,auto=1,extern='final.pot'}       ! All results for the initial surface
 +                                                  ! are stored with the reference number
 +{poly                                             ! given by the keyword auto=1.
 + disk,auto=1}
 +{vscf,pot=poly                                    ! Run VSCF calculations for initial states.
 + disk,auto=1}                                     
 +{vci,pot=poly,export='EVSPEC'                     ! Run VCI calculations for initial states.
 + disk,auto=1}
 +
 +{xsurf                                            ! Reads the PES of the final electronic
 + disk,where=home,auto=2,extern='final.pot'}       ! state from 'final.pot'.
 +
 +{poly                                             ! Provides the polynomial representation
 + disk,auto=2}                                     ! of the final PES.
 +{vscf,pot=poly                                    ! Run VSCF calculations for generating
 + disk,auto=2}                                     ! vibrational modals for the final PES.
 +
 +{evspec,method=rwf,start=1,final=2,info=1         ! Simple input for the RWF calculation
 +graph, evsdump='hs2_rwf.gnu'}
 +</code>
 +
 +<!--
 <code> <code>
 memory,20,m memory,20,m
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 </code> </code>
 +-->