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Spin‐orbit (core) and core potential integrals
Author(s) -
Pitzer Russell M.,
Winter Nicholas W.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400606
Subject(s) - core (optical fiber) , atomic orbital , physics , orbit (dynamics) , symmetry (geometry) , slater integrals , spin (aerodynamics) , gaussian , work (physics) , quantum mechanics , mathematics , geometry , aerospace engineering , engineering , optics , thermodynamics , electron
Molecular integral formulas and corresponding computational algorithms are developed for the relativistic spin‐orbit and core potential operators that are obtained from atomic relativistic calculations by means of the effective core potential procedure. Much use is made of earlier work on core potential integrals by McMurchie and Davidson. The resulting computer code has been made part of the ARGOS (Argonne, Ohio State) program from the C⋅OLUMBUS suite of programs, which computes the needed integrals over symmetry‐adapted combinations of generally contacted Gaussian atomic orbitals.