General Form of the Total One-Electron Hamiltonian in the Restricted Open Shell Hartree-Fock Method Full article
| Journal |
Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2014, Volume: 55, Number: 6, Pages: 1001-1009 Pages count : 9 DOI: 10.1134/S0022476614060018 | ||
| Tags | general expression for the Hartree-Fock Hamiltonian, Koopmans' and Brillouin's theorems, restricted open-shell Hartree-Fock method, variational principle | ||
| Authors |
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| Affiliations |
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Funding (2)
| 1 | Russian Foundation for Basic Research | 12-03-00018 |
| 2 | Президиум РАН | 2013/5.1.9 |
Abstract:
The structure of the effective one-electron Hamiltonian Rˆ in the Hartree–Fock equation Rˆ φi = εiφi is
discussed in many works. The most general definitions of ˆR, satisfying all necessary conditions imposed
by the variational principle for the energy in open shell systems are derived by Dyadyusha and Kuprievich
and by Hirao and Nakasutji. In this work it is shown that these definitions cannot be concordant with
additional variational conditions imposed by Koopmans' theorem. A more general form of Rˆ is proposed
which provides a combination of the variational conditions imposed on the Hartree–Fock orbitals by the
variational principle and Koopmans' theorem.
Cite:
Plakhutin B.N.
General Form of the Total One-Electron Hamiltonian in the Restricted Open Shell Hartree-Fock Method
Journal of Structural Chemistry. 2014. V.55. N6. P.1001-1009. DOI: 10.1134/S0022476614060018 WOS Scopus РИНЦ AN OpenAlex
General Form of the Total One-Electron Hamiltonian in the Restricted Open Shell Hartree-Fock Method
Journal of Structural Chemistry. 2014. V.55. N6. P.1001-1009. DOI: 10.1134/S0022476614060018 WOS Scopus РИНЦ AN OpenAlex
Original:
Плахутин Б.Н.
Общая форма полного одноэлектронного гамильтониана в ограниченном методе Хартри-Фока для открытых оболочек
Журнал структурной химии. 2014. Т.55. №6. С.1055-1063. RSCIRSCI РИНЦ
Общая форма полного одноэлектронного гамильтониана в ограниченном методе Хартри-Фока для открытых оболочек
Журнал структурной химии. 2014. Т.55. №6. С.1055-1063. RSCIRSCI РИНЦ
Dates:
| Submitted: | Oct 31, 2013 |
| Published print: | Nov 1, 2014 |
| Published online: | Jan 24, 2015 |
Identifiers:
| Web of science: | WOS:000348401200001 |
| Scopus: | 2-s2.0-84921755493 |
| Elibrary: | 24030476 |
| Chemical Abstracts: | 2015:144884 |
| OpenAlex: | W2040945406 |