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Teoreticheskaya i Matematicheskaya Fizika, 1977, Volume 30, Number 1, Pages 123–132
(Mi tmf2757)
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Application of an improved self-consistent field method for molecular systems in the representation of basis expansions
S. E. Krestnikov
Abstract:
Wave functions of states of electron system are represented in the form of the sum
of binary products of the many-electron coordinate functions by the many-electron
spin functions. Mean energy of arbitrary state is calculated using these functions and
the generalized equations of self-consistent field are obtained by means of varying this
energy. Molecular orbitals are represented as the expansions over symmetrised base
functions. Equations are expressed in the representation of base expansions. The coordinate
genealogical coefficients necessary for the calculations are evaluated for the group
$O(T_d)$ and tabulated.
Received: 29.03.1976
Citation:
S. E. Krestnikov, “Application of an improved self-consistent field method for molecular systems in the representation of basis expansions”, TMF, 30:1 (1977), 123–132; Theoret. and Math. Phys., 30:1 (1977), 78–84
Linking options:
https://www.mathnet.ru/eng/tmf2757 https://www.mathnet.ru/eng/tmf/v30/i1/p123
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