Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
40 (1991), S. 773-780
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560400606
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