[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
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.
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