Expectation value of LZ with MRCI wfn

Jacek Klos jakl at tiger.chem.uw.edu.pl
Tue Feb 17 16:27:00 GMT 2004

Dear molpro users,

When I calculate expectation value of LZ and LZLZ operator
for CASSCF (multi) wavefunctions I get reasonable values. 
I want to get these expectation values for LZ (most important) 
and LZLZ operators with MRCI wavefunctions. 
expec2,lzlz; command gives value for MRCI wfn completely wrong 
and <state|LZ|state> expectation value doesnt apear at all.

I tried also using trans command with the same orbitals,
ci;trans,7300.1,7300.1,lz; for example, but it doesnt print
neither lz, only overlap <state|state> and expectation
value of z-component of dipole operator.

Is there a way to obtain proper <state|LZ|state> exp. values 
for MRCI wavefunctions? Maybe someone can point in right direction.
Thank you in advance,

Jacek A. Klos
Quantum Chemistry Laboratory     |
Department of Chemistry          |
University of Warsaw             |
Pasteura 1 Street                |
02-093 Warsaw                    |
Poland                           |
(+4822)8220211 ext. 213          |
e-mail: jakl at tiger.chem.uw.edu.pl|

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