[molpro-user] how to obtain Two-electron angular momentum in mrci

David W. Schwenke david.w.schwenke at nasa.gov
Fri Jul 2 19:28:25 BST 2010

Dear Hartree,
This is not possible with the current mrci code. This is because this 
operator contain both one electron contributions as well as two electron 
contributions, and the ci code only saves the one electron density. 
NONETHELESS if one specifies lzlz on the mrci expec or trans cards, a 
quantity labeled lzlz will be computed and printed out, but it is not 
what you want for it only has the 1 electron contribution. To get the 
correct matrix element, one has to use the mcscf code.

More information about the Molpro-user mailing list