[CPMD-list] localized orbitals: Method?
C. Klein
cklein at pharma.ethz.ch
Wed Jan 21 07:44:42 CET 2004
Hello,
among the many nice features of CPMD, there is the "LOCALIZE" function
which allows the localization of orbitals. I am just about to try this;
However, various localization methods have been described in the
literature, e.g. Pipek-Mezey, Edmiston-Ruedenberg, etc..
Now the question: Which one of those methods is used in cpmd? I would
like to give the proper credits (citation) to the method developers.
with best regards,
Chris Klein
More information about the CPMD-list
mailing list