SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS

被引：8382

作者：

FRISCH, MJ ^{[1
]}

POPLE, JA ^{[1
]}

BINKLEY, JS ^{[1
]}

机构：

[1] SANDIA NATL LABS, LIVERMORE, CA 94550 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 80卷 / 07期

关键词：

D O I：

10.1063/1.447079

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：3265 / 3269

页数：5

共 19 条

[1] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .21. SMALL SPLIT-VALENCE BASIS-SETS FOR 1ST-ROW ELEMENTS [J].

BINKLEY, JS ;

POPLE, JA ;

HEHRE, WJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1980, 102 (03) :939-947

[2] MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES [J].

BINKLEY, JS ;

POPLE, JA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (02) :229-236

[3]

BINKLEY JS, UNPUB J CHEM PHYS

[4] JANAF THERMOCHEMICAL TABLES, 1982 SUPPLEMENT [J].

CHASE, MW ;

CURNUTT, JL ;

DOWNEY, JR ;

MCDONALD, RA ;

SYVERUD, AN ;

VALENZUELA, EA .

JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 1982, 11 (03) :695-940

[5]

CLARK T, IN PRESS

[6]

DEFREES DJ, 1980, J AM CHEM SOC, V102, P2513, DOI 10.1021/ja00527a602

[7] ABINITIO COMPUTATION OF THE ENTHALPIES OF SOME GAS-PHASE HYDRATION REACTIONS [J].

DELBENE, JE ;

METTEE, HD ;

FRISCH, MJ ;

LUKE, BT ;

POPLE, JA .

JOURNAL OF PHYSICAL CHEMISTRY, 1983, 87 (17) :3279-3282

[8] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].

DITCHFIELD, R ;

HEHRE, WJ ;

POPLE, JA .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+

[9]

DUNNING TH, 1977, MODERN THEORETICAL C, V3, pCH1

[10]

FRISCH MJ, 1982, CHEM PHYS LETT, V83, P240

← 1 2 →