Posted by Jose Luis Pascual on June 16, 2011 at 11:53:37:
In Reply to: Using of AFRE keyword posted by Jose Luis Pascual on May 10, 2011 at 17:21:44:
Hi all
The problem seems to be related to the localization that the program does before freezing.
Apparently, the program performs a Cholesky localization and, using the localized orbitals, decides which ones to freeze. But the localization gives very different results for two geometries that are very close between them, so that the number of orbitals that are frozen is different.
Is there any way of controlling the ''accuracy'' of the Cholesky localization?
Is it possible to perform another localization (Boys, Pipek-Mezey) to freeze??
Thanks a lot!
Jose Luis Pascual