Constructing Functions with the Correct Symmetry for Terms of non-Roothaan Type in the Restricted Hartree-Fock Method Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 1986, Volume: 27, Number: 2, Pages: 179-183 Pages count : 5 DOI: 10.1007/BF00751719 | ||
| Tags | Physical Chemistry; Inorganic Chemistry; Correct Symmetry | ||
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Abstract:
Constructing wave functions with the correct symmetry is considered for singlet terms of non-Roothaan type in the e 2 configuration. It is shown that the coefficients in the expansion of the multielectron wave function in terms of Slater
determinants are dependent on the basis used for the open-shell degenerate molecular orbitals. The dependence on the basis for such terms makes itself felt also in the energy expression.
Cite:
Plakhutin B.N.
, Zhidomirov G.M.
Constructing Functions with the Correct Symmetry for Terms of non-Roothaan Type in the Restricted Hartree-Fock Method
Journal of Structural Chemistry. 1986. V.27. N2. P.179-183. DOI: 10.1007/BF00751719 WOS Scopus РИНЦ OpenAlex
Constructing Functions with the Correct Symmetry for Terms of non-Roothaan Type in the Restricted Hartree-Fock Method
Journal of Structural Chemistry. 1986. V.27. N2. P.179-183. DOI: 10.1007/BF00751719 WOS Scopus РИНЦ OpenAlex
Original:
Плахутин Б.Н.
, Жидомиров Г.М.
К построению функций правильной симметрии для термов нерутановского типа в ограниченном методе Хартри-Фока
Журнал структурной химии. 1986. Т.27. №2. С.3-8. РИНЦ ANCAN
К построению функций правильной симметрии для термов нерутановского типа в ограниченном методе Хартри-Фока
Журнал структурной химии. 1986. Т.27. №2. С.3-8. РИНЦ ANCAN
Dates:
| Submitted: | Apr 22, 1985 |
| Published print: | Mar 1, 1986 |
Identifiers:
| Web of science: | WOS:A1986F372100001 |
| Scopus: | 2-s2.0-34250109152 |
| Elibrary: | 30836343 |
| OpenAlex: | W1997214546 |