Matrix elements of Lx in RASSI

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.

Follow Ups:

Post a Followup

Name:
E-Mail:

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: 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.

[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]