[molpro-user] Isotopologue VSCF with Potential from PESTRANS

[Dinu, Dennis Florian]

Dear Molpro-Team,

I need a hint on a rather simple problem. Currently I am trying to get into MOLPROs capabilities of calculating anharmonic vibrational spectrum (e.g. VSCF) of isotopologues with the PROGRAMS: SURF, POLY and PESTRANS.

The specific example is to obtain the spectrum of deuterated water "HDO", by transforming the PES of a previous calculation of non-deuterated water "H2O".

I use the following input for the calculation:

-----------------------------------------------------------------------
***,h2o vibrational test
memory,64,m
gprint,orbitals,basis

geometry={
O
H1,O,B1
H2,O,B1,H1,A1
}
B1=  0.95907103 ANG
A1=  103.51462331 DEGREE

orient,mass
mass,iso

basis=vtz

hf
mp2
optg

label1
{hf
start,atden
}
mp2

{surf,start1D=label1
disk,where='scr',extern='h2o_1D2D3D_mp2_di_vrc.pot'}

poly,dipole=1,vrc=1

{pestrans,vrc=1,plot=3
intensity,dipole=1
mass,2,2.01410178d0}

poly,dipole=1,vrc=0

vscf,type=poly,dipole=1,combi=2,ubound=10000
vci,type=poly,vam=3,dipole=1,combi=2,ubound=10000

put,irspec,irspec.dat

-----------------------------------------------------------------------

This yields the correct results, but as you can see, i need to transform the initial PES three times! I think there should be a more sensible way of doing this?


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