[molpro-user] input for mixed isotopes ?

Irikura, Karl K. Dr. karl.irikura at nist.gov
Tue Sep 30 19:05:24 BST 2014


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.


Thanks for any help,

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>

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