[molpro-user] SURF & ZPVE vs VSCF & THERMO

[Simmie, John]

Page 390 of the 2015 manual has an example which I want to modify to get an estimate of the anharmonic ZPE via
ZPVE=1 or should it be via THERMO=1 and VSCF ?

memory,20,m
geomtyp=xyz
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
}
mass,iso
basis=vdz
logfile,scratch

hf
mp2
optg
{frequencies,symm=auto
print,low=50}
label1
{hf
start,atden}
{mp2
cphf,1}
{surf,start1D=label1,sym=auto
intensity,dipole=2}
vscf,combi=1
vci,version=3,combi=1

But intensity and dipole are not recognised (?) by the input checker; is it because I'm using Version 2010.1?


Prof. John M. Simmie::Combustion Chemistry Centre
                         NUI Galway::Ireland
                   Mo shùile togam suas

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