sign of spin orbit matrix elements?
mha at mha-ibm4.umd.edu
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, 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 mha-ibm4.umd.edu
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