[molpro-user] input for mixed isotopes ?

Peterson, Kirk kipeters at wsu.edu
Wed Oct 1 08:46:56 BST 2014

Hi Karl,

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


H1 1 r
H2 1 r 2 theta}

best wishes,


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


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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