On the Use of a Model Function of Coulomb Hole Approximation for Evaluation of the Coulomb Integrals in Semiempirical SCF MO Methods Full article
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Computer Physics Communications
ISSN: 0010-4655 |
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Output data | Year: 1992, Volume: 73, Number: 1-3, Pages: 192-196 Pages count : 5 DOI: 10.1016/0010-4655(92)90039-2 | ||
Tags | Fourier transforms; Integral equations | ||
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Abstract:
In order to evaluate the Coulomb and exchange integrals in the semiempirical SCF MO methods over an spd-basis of orbitals, an approximation of the model function of the Coulomb hole is used. The procedure of calculating mono- and bicentric Coulomb integrals based on the properties of Fourier transform is developed.
Cite:
Filatov M.J.
, Zilberberg I.L.
, Zhidomirov G.M.
On the Use of a Model Function of Coulomb Hole Approximation for Evaluation of the Coulomb Integrals in Semiempirical SCF MO Methods
Computer Physics Communications. 1992. V.73. N1-3. P.192-196. DOI: 10.1016/0010-4655(92)90039-2 WOS Scopus РИНЦ
On the Use of a Model Function of Coulomb Hole Approximation for Evaluation of the Coulomb Integrals in Semiempirical SCF MO Methods
Computer Physics Communications. 1992. V.73. N1-3. P.192-196. DOI: 10.1016/0010-4655(92)90039-2 WOS Scopus РИНЦ
Dates:
Published print: | Dec 1, 1992 |
Published online: | Aug 8, 2002 |
Identifiers:
Web of science | WOS:A1992KG55900016 |
Scopus | 2-s2.0-0026993882 |
Elibrary | 31078685 |
Chemical Abstracts | 1993:198420 |
Chemical Abstracts (print) | 118:198420 |
OpenAlex | W1964488998 |