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57.1.1 Information Handling

DISK,options

As the Franck-Condon program requests the information of two sets of potentials and wave functions, the information handling is controlled by an extra directive. All the record provided here must refer to the defaults or the explicitly given records in the preceding POLY, VSCF and VCI calculations.

SURF1=record
Specifies the record from where to read the potential information for the final PES.
SURF2=record
Specifies the record from where to read the potential information for the initial PES.
VSCF1=record
Specifies the record from where to read the VSCF information for the final wave function.
VSCF2=record
Specifies the record from where to read the VSCF information for the initial wave function.
VCI1=record
Specifies the record from where to read the VCI information for the final wave function.
VCI2=record
Specifies the record from where to read the VCI information for the initial wave function.

The following example shows the input for a calculation of Franck-Condon factors at the VCI level. The selection of important Franck-Condon factors will be done at the VSCF level without Duschinsky rotation.

memory,20,m
basis=vdz
orient,mass
geometry={
   3
Water
O          0.0675762564        0.0000000000       -1.3259214590
H         -0.4362118830       -0.7612267436       -1.7014971211
H         -0.4362118830        0.7612267436       -1.7014971211
}

label1
hf

{surf,start1D=label1,sym=auto           ! reads the PES of the final electronic
 disk,where=home,extern='final.pot'}    ! state from 'final.pot'

poly
vscf,type=poly                          ! saves VSCF wavefunction in record 5750.2
vci,type=poly,export=fcon               ! saves  VCI wavefunction in record 5800.2

{surf,start1D=label1,sym=auto           ! reads the PES of the initial electronic
 disk,where=home,save=5601.2,extern='initial.pot'}   ! state from 'initial.pot'

poly,save=5751.2
vscf,type=poly,save=5751.2

{fcon,wf=vscfg,sel=1                    ! selection of the FCFs based on a VSCF calc.
 disk,surf1=5600.2,surf2=5601.2}

poly,start=5601.2,save=5751.2,vam=0     ! it is important to switch off VAM terms
                                        ! for pestrans
{pestrans,umat=1                        ! rotate the PES of initial.pot in the
                                        ! coordinates of final.pot
 disk,where=home,save=5601.2            ! umat=1 save the Duschinsky matrix in the
 disk,extern='final.pot'}               ! U-matrix for the VCI program, the extern file
                                        ! provides the hessian of the other system

poly,start=5600.2,save=5750.2
vscf,type=poly,save=5750.2,             ! saves VSCF wavefunction in record 5750.2
vci,type=poly,export=fcon,save=5800.2   ! saves  VCI wavefunction in record 5800.2

poly,start=5601.2,save=5751.2
vscf,type=poly,save=5751.2,             ! saves VSCF wavefunction in record 5751.2
vci,type=poly,export=fcon,save=5801.2   ! saves  VCI wavefunction in record 5801.2

{fcon                                   ! calculate the selected FCFs
 disk,surf1=5600.2,surf2=5601.2         ! disk directive is not necessary here,
 disk,vscf1=5750.2,vscf2=5751.2         ! but one can see the standard values this way
 disk,vci1=5800.2,vci2=5801.2}          ! 1 correspond to the final state;
                                        ! 2 correspond to the initial state

put,irspec,h2o_pe.gnu                   ! generate a GNU file with the PE spectrum
#./cosmo.tex#

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