A METHOD FOR 2-ELECTRON GAUSSIAN INTEGRAL AND INTEGRAL DERIVATIVE EVALUATION USING RECURRENCE RELATIONS

被引：375

作者：

HEADGORDON, M

POPLE, JA

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 89卷 / 09期

关键词：

D O I：

10.1063/1.455553

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

收藏

页码：5777 / 5786

页数：10

相关论文

共 28 条

[1] PRINCIPLES FOR A DIRECT SCF APPROACH TO LCAO-MO ABINITIO CALCULATIONS
ALMLOF, J
FAEGRI, K
KORSELL, K
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1982, 3 (03) : 385 - 399
[2] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS
BINKLEY, JS
POPLE, JA
HEHRE, WJ
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) : 939 - 947
[3] ELECTRONIC WAVE FUNCTIONS .1. A GENERAL METHOD OF CALCULATION FOR THE STATIONARY STATES OF ANY MOLECULAR SYSTEM
BOYS, SF
[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 200 (1063): : 542 - 554
[4] BASIS SET SELECTION FOR MOLECULAR CALCULATIONS
DAVIDSON, ER
FELLER, D
[J]. CHEMICAL REVIEWS, 1986, 86 (04) : 681 - 696
[5] MOLECULAR SYMMETRY AND CLOSED-SHELL SCF CALCULATIONS .1.
DUPUIS, M
KING, HF
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (04) : 613 - 625
[6] MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES
DUPUIS, M
KING, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (09) : 3998 - 4004
[7] EVALUATION OF MOLECULAR INTEGRALS OVER GAUSSIAN BASIS FUNCTIONS
DUPUIS, M
RYS, J
KING, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1976, 65 (01) : 111 - 116
[8] FRISCH MJ, UNPUB
[9] INFLUENCE OF POLARIZATION FUNCTIONS ON MOLECULAR-ORBITAL HYDROGENATION ENERGIES
HARIHARA.PC
POPLE, JA
[J]. THEORETICA CHIMICA ACTA, 1973, 28 (03): : 213 - 222
[10] INTEGRAL EVALUATION ALGORITHMS AND THEIR IMPLEMENTATION
HEGARTY, D
VANDERVELDE, G
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (04) : 1135 - 1153