Construction of orthogonalized maximum overlap symmetry orbitals

Chang Guo Zhan

doi:10.1016/0166-1280(91)85200-Q

Construction of orthogonalized maximum overlap symmetry orbitals

Chang Guo Zhan

Pharmaceutical Sciences

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

Based on the extended maximum-overlap criterion proposed previously, a set of generalized equations were obtained for constructing the orthogonalized maximum overlap symmetry orbitais of an arbitrary molecule. Particularly for molecules which do not involve rings with an odd number of atoms, the orthogonalized maximum overlap symmetry orbitais obtained can be used not only to block diagonalize the Fock matrix, but also as the initial molecular orbitais in the self-consistent-field calculation.

Original language	English
Pages (from-to)	33-38
Number of pages	6
Journal	Journal of Molecular Structure: THEOCHEM
Volume	231
Issue number	C
DOIs	https://doi.org/10.1016/0166-1280(91)85200-Q
State	Published - Jun 20 1991

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/0166-1280(91)85200-Q

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title = "Construction of orthogonalized maximum overlap symmetry orbitals",

abstract = "Based on the extended maximum-overlap criterion proposed previously, a set of generalized equations were obtained for constructing the orthogonalized maximum overlap symmetry orbitais of an arbitrary molecule. Particularly for molecules which do not involve rings with an odd number of atoms, the orthogonalized maximum overlap symmetry orbitais obtained can be used not only to block diagonalize the Fock matrix, but also as the initial molecular orbitais in the self-consistent-field calculation.",

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year = "1991",

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N2 - Based on the extended maximum-overlap criterion proposed previously, a set of generalized equations were obtained for constructing the orthogonalized maximum overlap symmetry orbitais of an arbitrary molecule. Particularly for molecules which do not involve rings with an odd number of atoms, the orthogonalized maximum overlap symmetry orbitais obtained can be used not only to block diagonalize the Fock matrix, but also as the initial molecular orbitais in the self-consistent-field calculation.

AB - Based on the extended maximum-overlap criterion proposed previously, a set of generalized equations were obtained for constructing the orthogonalized maximum overlap symmetry orbitais of an arbitrary molecule. Particularly for molecules which do not involve rings with an odd number of atoms, the orthogonalized maximum overlap symmetry orbitais obtained can be used not only to block diagonalize the Fock matrix, but also as the initial molecular orbitais in the self-consistent-field calculation.

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U2 - 10.1016/0166-1280(91)85200-Q

DO - 10.1016/0166-1280(91)85200-Q

M3 - Article

AN - SCOPUS:44949273516

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EP - 38

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - C

ER -

Construction of orthogonalized maximum overlap symmetry orbitals

Abstract

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