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The Origin of Energy Functional in Roothaan Open Shell SCF Theory Full article

Journal International Journal of Quantum Chemistry
ISSN: 0020-7608 , E-ISSN: 1097-461X
Output data Year: 1990, Volume: 37, Number: 1, Pages: 35-50 Pages count : 16 DOI: 10.1002/qua.560370104
Authors Klimko G.T. 1 , Mestechkin M.M. 1 , Plakhutin B.N. 2 , Zhidomirov G.M. 2 , Evarestov R.A. 3
Affiliations
1 Institute of Physical Organic and Coal Chemistry, 340114, Donetsk, USSR
2 Institute of Catalysis, 630090, Novosibirsk, USSR
3 Research Institute of Chemistry of Leningrad University, 198904, Leningrad, USSR

Abstract: Different methods of averaging of energy over the states of electronic configurations γN (nγ = 1, 2, 3 and N = 1, 2, …, 2nγ − 1) leading to Roothaan' energy expression are considered. The consequent values of vector coupling coefficients (VCC) in energy functionals for various states as well as for average values of energy are presented. It is shown also that in molecular systems of cubic and tetragonal symmetry having electronic configurations tN (N = 2–4) and e2 there exist states for which VCC are dependent on the choice of basis set of degenerate open-shell molecular orbitals. The origin of such “non-Roothaan” terms and peculiarities of its calculation by the restricted Hartree–Fock method are discussed.
Cite: Klimko G.T. , Mestechkin M.M. , Plakhutin B.N. , Zhidomirov G.M. , Evarestov R.A.
The Origin of Energy Functional in Roothaan Open Shell SCF Theory
International Journal of Quantum Chemistry. 1990. V.37. N1. P.35-50. DOI: 10.1002/qua.560370104 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
Submitted: Sep 29, 1988
Accepted: Apr 19, 1989
Published print: Jan 1, 1990
Published online: Oct 19, 2004
Identifiers:
Web of science: WOS:A1990CH16800003
Scopus: 2-s2.0-84990635638
Elibrary: 38749100
Chemical Abstracts: 1990:145819
Chemical Abstracts (print): 112:145819
OpenAlex: W2057005308
Citing:
DB Citing
Web of science 25
Scopus 25
Elibrary 24
OpenAlex 20
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