Journal
MOLECULAR PHYSICS
Volume 98, Issue 21, Pages 1823-1833Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970009483386
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An efficient method for the calculation of Breit-Pauli spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions is presented. Instead of taking all two-electron contributions of the wavefunction explicitly into account, the most important two-electron contributions of the spin-orbit operator are incorporated by means of an effective one-electron Fock operator. As a further refinement, explicit two-electron contributions can be reinstated for the dominant all-internal parts of the wavefunctions.
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