[molpro-user] L2 matrix elements
M.C. van Hemert
m.hemert at chem.leidenuniv.nl
Mon Oct 18 12:58:52 BST 2010
Dear Molpro Community,
I tried to compute the expectation value of the Lsquared operator.
Now this is in essence a two electron operator, but the users manual
says that with expec,l2 it will calculate the one electron part.
In practice the program output just tells me that it will not calculate l2 at all,
since it is a two-electron operator. Is there anyone who knows a way
around, such that I get at least the one-electron part (which is anyway
the most important part to the born-oppenheimer diagonal correction
Thanks for your comments,
Marc van Hemert
Prof. Dr. M.C. van Hemert, Theoretical Chemistry Group
Leiden Institute of Chemistry, Gorlaeus Laboratories.
Leiden University;Einsteinweg 55 / P.O. Box 9502 2300RA, Leiden The
Phone: +31 71 5274244 TeleFax: +31 71 5274488
Department: Phone: +31 71 5274292
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