Subject: zero-point energy correction

From: "Dmitri Goussev \(Gusev\)" <[email-masked]>
Date: Fri, 1 Mar 2002 16:42:11 -0600

Dear Friends:
It is my understanding that electronic energies from good (or high) quality
QM calculations are usually modified by addition of zero-point energies, for
example, to compare two isomers. I believe that zero-point energies are
normally obtained from relatively low-quality (for both theory and basis)
frequency calculations. This makes sense only if zero-point energies (unlike
the electronic ones) are not critically influenced by the quality of the
calculation. Is this true?
Thanks!

Dmitri Goussev (Gusev), Associate Professor
Chemistry Department
Wilfrid Laurier University
Waterloo, Ontario
Canada N2L 3C5
Voice: (519) 884-1970, ext. 2736
Fax: (519) 746-0677
E-mail: [email-masked]