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53.3.2 Reading of 2nd Hessian

DISK,options

Within Franck-Condon calculations information about the geometry and the Hessian of the 2nd system (belonging to the 2nd electronic state) is needed. This can be realized by the DISK directive, which thus differs from the directive of the same name within the SURF program. The options of this directive are the same as for the directive of the SURF program.

EXTERN=file name
Specifies the name of the ASCII restart file (see the SURF program) belonging to the 2nd system, which includes the 2nd coordinate system.


The following example shows a calculation for water including vibrational-rotational coupling surfaces, the corresponding VSCF and VCI calculations a subsequent transformation of the potential to doubly deuterated water.

memory,100,m
gthresh,optgrad=1.d-7,twoint=1.d-14,prefac=1.d-16
geometry={
O   ,,     0.0000000000   ,    0.0000000000  ,     0.1241819425
H   ,,     0.0000000000   ,   -1.4320403835  ,    -0.9855926792
H   ,,     0.0000000000   ,    1.4320403835  ,    -0.9855926792
}

basis=vtz-f12

hf
optg
ccsd(t)-f12
freq,symm=auto

label1
{hf
start,atden}
ccsd(t)-f12

{surf,start1D=label1,sym=auto,vrc=1,ndim=4
 scalnm,auto=on
 disk,where=home,dump='h2o.pot'}

vscf
vci
poly,vam=0,vrc=1,ndim=4
{pestrans,vrc=1,ndim=4
 mass,2,2.0141017778d0
 mass,3,2.0141017778d0
 scalnm,auto=on
 disk,where=home,dump='d2o.pot'}
vscf
vci



molpro@molpro.net 2017-12-14