rescaling vibrational analysis - e.g., for kinetic isotope effects

Mark Iron coi... at mail.weizmann.ac.il
Tue Nov 15 09:48:14 CET 2016


Dear all,

I am looking for a way to rescale the results from a vibrational analysis, 
either for different isotopes or different temperatures. I am specifically 
looking at kinetic isotope effects (KIE).

I know that with the MASS parameter in the &KIND section, I can select the 
isotope mass, however so far the only way that I have found to use 
different isotopes is to rerun the vibrational analysis, and this seems 
wasteful (especially when I get to the bigger systems that I am interested 
in.

Any suggestions would be appreciated.

Thanks in advance for your help.

Sincerely,

Mark.
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