[molpro-user] CCSD-F12 correlation factor

Gerald Knizia knizia at theochem.uni-stuttgart.de
Thu May 7 17:36:53 BST 2009

On Thursday 07 May 2009 02:56, Joseph Lane wrote:
> What is the default correlation factor f(r_12) that is used for CCSD-F12
> in Molpro 2008.1?

f(r_12) = 1/beta * exp(-beta*r_12)

with beta = 1.0. The Slater function is fitted to six Gaussians. Other 
options, like the beta can be set using the "explicit" card, e.g., 
Gerald Knizia

More information about the Molpro-user mailing list