PBE for conformations
Dear CCLers
Has anyone the experience in applying the Perdew group density
functionals (PBE in particular) to the conformational analysis
of organic molecules and their characteristics related to
other functionals (BLYP, B3LYP, WVN etc)
Thank you in advance. I'll summarize the answers, if any.
Serge
Serge A. Pisarev, QSAR and Computational Organic Chemistry Group,
Chemistry Department, Moscow State University.
Email: serge - at - org.chem.msu.su
WWW: http://org.chem.msu.su/~serge