[molpro-user] input for mixed isotopes ?

[Peterson, Kirk]

Hi Karl,

I think it is as simple as giving each element a unique label, e.g., for HDO :

mass,H1=1.0,H2=2.0,O=16.0

geom={
O
H1 1 r
H2 1 r 2 theta}

best wishes,

-Kirk


On Sep 30, 2014, at 8:05 PM, Irikura, Karl K. Dr. <karl.irikura at nist.gov<mailto:karl.irikura at nist.gov>> wrote:

Hi,

I’m interested in the VSCF (and post-) features.  Some experiments are available for CH2D2.  I see how to specify CD4 (below), but I can’t figure out how to specify different isotopes for atoms of the same element.  I would be grateful for an example, e.g. for HDO or something simple.

mass,H=2.014101777,C=12.0

Thanks for any help,
Karl


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