[molpro-user] input for mixed isotopes ?

[Irikura, Karl K. Dr.]

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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Dr. Karl K. Irikura
National Institute of Standards and Technology
100 Bureau Drive, mail stop 8320
Gaithersburg, MD 20899-8320
voice:  301-975-2510   fax:  301-975-3670
email:  karl.irikura at nist.gov<mailto:karl.irikura at nist.gov>
http://www.nist.gov/mml/csd/informatics_research/index.cfm
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