MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES

被引：327

作者：

DUPUIS, M ^{[1
]}

KING, HF ^{[1
]}

机构：

[1] SUNY BUFFALO,DEPT CHEM,BUFFALO,NY 14214

来源：

JOURNAL OF CHEMICAL PHYSICS | 1978年 / 68卷 / 09期

关键词：

D O I：

10.1063/1.436313

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

引用

页码：3998 / 4004

页数：7

共 35 条

[1]

Born M., 1956, DYNAMICAL THEORY CRY

[2] STATIONARY PROPERTIES OF HARTREE-FOCK APPROXIMATION [J].

COHEN, M ;

DALGARNO, A .

PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1961, 77 (495) :748-&

[3] On the use of symmetry in SCF calculations [J].

Dacre, P. D. .

CHEMICAL PHYSICS LETTERS, 1970, 7 (01) :47-48

[4] MOLECULAR SYMMETRY AND CLOSED-SHELL SCF CALCULATIONS .1. [J].

DUPUIS, M ;

KING, HF .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (04) :613-625

[5] EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS [J].

DUPUIS, M ;

RYS, J ;

KING, HF .

JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (01) :111-116

[6]

DUPUIS M, 1977, THESIS STATE U NEW Y, pCH3

[7] USE OF MOLECULAR SYMMETRY IN SCF CALCULATIONS [J].

ELDER, M .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1973, 7 (01) :75-85

[8]

Epstein S. T., 1974, VARIATIONAL METHOD Q

[9]

FLANIGAN MC, 1977, MODERN THEORETICAL C, V8

[10] THE STABILITY OF A WAVEFUNCTION UNDER A PERTURBATION [J].

HALL, GG .

PHILOSOPHICAL MAGAZINE, 1961, 6 (62) :249-258

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