ANALYTICAL 2ND DERIVATIVES OF 2 ELECTRON INTEGRALS OVER S AND P CARTESIAN GAUSSIANS

被引：14

作者：

SCHLEGEL, HB

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1989年 / 90卷 / 10期

关键词：

D O I：

10.1063/1.456416

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：5630 / 5634

页数：5

共 13 条

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

DUPUIS, M ;

RYS, J ;

KING, HF .

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

[2]

DUPUIS M, 1983, J COMPUT CHEM, V4, P154

[3]

FRISCH MJ, 1986, GAUSSIAN 86

[4] A METHOD FOR 2-ELECTRON GAUSSIAN INTEGRAL AND INTEGRAL DERIVATIVE EVALUATION USING RECURRENCE RELATIONS [J].

HEADGORDON, M ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (09) :5777-5786

[5] INTEGRAL EVALUATION ALGORITHMS AND THEIR IMPLEMENTATION [J].

HEGARTY, D ;

VANDERVELDE, G .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1983, 23 (04) :1135-1153

[6] NUMERICAL-INTEGRATION USING RYS POLYNOMIALS [J].

KING, HF ;

DUPUIS, M .

JOURNAL OF COMPUTATIONAL PHYSICS, 1976, 21 (02) :144-165

[7]

KOMORNICKI A, 1988, QCPE B, V8, P9

[8] EFFICIENT RECURSIVE COMPUTATION OF MOLECULAR INTEGRALS OVER CARTESIAN GAUSSIAN FUNCTIONS [J].

OBARA, S ;

SAIKA, A .

JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (07) :3963-3974

[9] COMPUTATION OF ELECTRON REPULSION INTEGRALS INVOLVING CONTRACTED GAUSSIAN BASIS FUNCTIONS [J].

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF COMPUTATIONAL PHYSICS, 1978, 27 (02) :161-168

[10] 1ST AND 2ND DERIVATIVES OF 2 ELECTRON INTEGRALS OVER CARTESIAN GAUSSIANS USING RYS POLYNOMIALS [J].

SCHLEGEL, HB ;

BINKLEY, JS ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (05) :1976-1981

← 1 2 →