rescaling vibrational analysis - e.g., for kinetic isotope effects
coi... at mail.weizmann.ac.il
Tue Nov 15 09:48:14 CET 2016
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
Any suggestions would be appreciated.
Thanks in advance for your help.
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