sign of spin orbit matrix elements?

millard alexander mha at
Thu Jan 4 20:55:12 GMT 2001

toni and peter, thanks for your rapid replies.  careful checking
of our results indicates that the molpro output is indeed correct:
the error was in a subtle treatment of the complex conjugation in
transforming from the definite-m to cartesian basis.

millard alexander

Millard Alexander, Distinguished University Professor
Department of Chemistry and Biochemistry
University of Maryland, College Park, MD 20742-2021
tel:  1.301.405.1823     fax:  1.301.314.9121
email:  mha at

More information about the Molpro-user mailing list