Posted by Roland Lindh on November 03, 2005 at 22:35:05:
In Reply to: ANO-RCC BSSE posted by Serhii Galunic on October 25, 2005 at 13:20:18:
Hi,
the ANO-RCC basis is not an augmented core basis set. Hence, typically the valence shell should be correlated core and semi-core should be frozen in the CASPT2 computation.