[molpro-user] extraction of ccsd singlet&triplet pair energies

Gerald Knizia knizia at theochem.uni-stuttgart.de
Wed Jan 13 15:59:44 GMT 2010

On Tuesday 12 January 2010 22:40, Jason Byrd wrote:
> Is it possible to extract the ccsd singlet and triplet pair energies
> within the molpro scripting language as a variable?

These are stored in the ECSING and ECTRIP variables. For CCSD-F12, the F12a/b 
values are stored in ECSING(i) with i=1 for F12a and i=2 for F12b.

You can also view all internal variables starting with an "E" by inserting a 
"show" command:
Gerald Knizia

More information about the Molpro-user mailing list