PRESCREENING OF 2-ELECTRON INTEGRAL DERIVATIVES IN SCF GRADIENT AND HESSIAN CALCULATIONS

被引：116

作者：

HORN, H ^{[1
]}

WEISS, H ^{[1
]}

HASER, M ^{[1
]}

EHRIG, M ^{[1
]}

AHLRICHS, R ^{[1
]}

机构：

[1] UNIV KARLSRUHE,INST PHYS CHEM & ELEKTROCHEM THEORET CHEM,W-7500 KARLSRUHE 1,GERMANY

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1991年 / 12卷 / 09期

关键词：

D O I：

10.1002/jcc.540120903

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The definition and implementation of a rigorous two-electron integral bound based on Schwarz' inequality both for gradient and hessian calculations is presented. Tests demonstrate the advantages of this easily implemented and effective bound.

引用

页码：1058 / 1064

页数：7

共 14 条

[1] ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].

AHLRICHS, R ;

BAR, M ;

HASER, M ;

HORN, H ;

KOLMEL, C .

CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169

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

AHLRICHS, R .

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

[3]

ALMLOF J, 1989, OCT C 40 YEARS QUANT

[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] NO N4-DEPENDENCE IN CALCULATION OF LARGE MOLECULES [J].

DYCZMONS, V .

THEORETICA CHIMICA ACTA, 1973, 28 (03) :307-310

[6]

EHRIG M, IN PRESS THEORET CHI

[7]

EHRIG M, 1991, J AM CHEM SOC, V113, P370

[8]

GADRE SR, 1988, P INDIAN AS-CHEM SCI, V100, P483

[9] IMPROVEMENTS ON THE DIRECT SCF METHOD [J].

HASER, M ;

AHLRICHS, R .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (01) :104-111

[10]

HASER M, 1990, THESIS U KARLSRUHE

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