[molpro-user] explicitly corr. methods and core electron correlation?

Berger Raphael berger at chem.helsinki.fi
Tue Sep 29 13:29:58 BST 2009


Dear Readers,

has any one got experience with core electron correlation in combination 
with F12. Especially it would be interesting to know how the 
intermolecular BSSE would be affected by approaching the basis set limit 
using F12. For instance in case of a method like
CCSD(T)-F12b/aug-cc-pVQZ + core electron correlation

Thank You for reading
 	R. Berger



More information about the Molpro-user mailing list