Matrix elements of Lx in RASSI


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Posted by Serghey on April 03, 2006 at 21:38:56:

Is it a bug the fact that RASSI fails to output matrix elements of Lx operator over several doublet and quartet states of a cobalt complex?

I tried several combinations, with and without SOcoupling. At first rassi gives a warning that integrals were not generated. After that I specified in seward to generate the angmom integrals,rassi promised to calculate

MATRIX ELEMENTS WILL BE COMPUTED FOR THE FOLLOWING ONE-ELECTRON OPERATORS, UNLESS ZERO BY SYMMETRY.
(Herm=Hermitian, Anti=Antihermitian, Sing=Singlet operator, Trip=Triplet operator)
ANGMOM 1 (ANTISING)

but in the output there are no ANGMOM 1 matrix elements listed. May be that they are zero by symmetry, can someone explain that to me?

Thanks.

Serghey.


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