RIGOROUS BOUNDS TO MOLECULAR ELECTRON REPULSION AND ELECTROSTATIC POTENTIAL INTEGRALS

被引：13

作者：

GADRE, SR ^{[1
]}

KULKARNI, SA ^{[1
]}

PATHAK, RK ^{[1
]}

机构：

[1] UNIV POONA, DEPT PHYS, POONA 411007, MAHARASHTRA, INDIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1989年 / 91卷 / 06期

关键词：

D O I：

10.1063/1.456892

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：3596 / 3602

页数：7

共 38 条

[1] METHODS FOR EFFICIENT EVALUATION OF INTEGRALS FOR GAUSSIAN TYPE BASIS SETS [J].

AHLRICHS, R .

THEORETICA CHIMICA ACTA, 1974, 33 (02) :157-167

[2]

AHLRICHS R, 1988, COMMUNICATION

[3]

ALMLOF J, 1972, J CHEM PHYS, V55, P5178

[4] Simplifications in the Generation and Transformation of Two-Electron Integrals in Molecular Calculations [J].

Beebe, Nelson H. F. ;

Linderberg, Jan .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 12 (04) :683-705

[5] ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM [J].

BOYS, SF .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063) :542-554

[6]

CHRISTOFFERSEN RE, 1972, ADV QUANTUM CHEM, V6, P333

[7] COMPUTATION OF LARGE MOLECULES WITH HARTREE-FOCK MODEL [J].

CLEMENTI, E .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1972, 69 (10) :2942-&

[8]

CLEMENTI E, 1988, COMMUNICATION

[9]

CLEMENTI E, 1974, 6 JER S QUANT CHEM B

[10] AN UNCONVENTIONAL SCF METHOD FOR CALCULATIONS ON LARGE MOLECULES [J].

CREMER, D ;

GAUSS, J .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (03) :274-282

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