GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS

被引：1131

作者：

ALMLOF, J

TAYLOR, PR

机构：

[1] UNIV MINNESOTA,INST SUPERCOMP,MINNEAPOLIS,MN 55455

[2] ELORET INST,SUNNYVALE,CA 94087

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 07期

关键词：

D O I：

10.1063/1.451917

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：4070 / 4077

页数：8

相关论文

共 27 条

[1] AHLRICHS R, 1975, J CHEM PHYS, V62, P1235, DOI 10.1063/1.430638
[2] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL
AHLRICHS, R
SCHARF, P
EHRHARDT, C
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 82 (02) : 890 - 898
[3] THE CHOICE OF GAUSSIAN-BASIS SETS FOR MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS
AHLRICHS, R
TAYLOR, PR
[J]. JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1981, 78 (04) : 315 - 324
[4] ALMLOF J, MOLECULE VECTORIZED
[5] EVEN-TEMPERED ATOMIC ORBITALS .3. ECONOMIC DEPLOYMENT OF GAUSSIAN PRIMITIVES IN EXPANDING ATOMIC SCF ORBITALS
BARDO, RD
RUEDENBERG, K
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (11) : 5956 - 5965
[6] Bartlett R. J., 1984, ADV THEORIES COMPUTA, V133
[7] BENCHMARK FULL CONFIGURATION-INTERACTION CALCULATIONS ON H2O, F, AND F-
BAUSCHLICHER, CW
TAYLOR, PR
[J]. JOURNAL OF CHEMICAL PHYSICS, 1986, 85 (05) : 2779 - 2783
[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[9] DUNNING TH, 1977, METHODS MOL ELECTRON
[10] ENERGY-OPTIMIZED GTO BASIS-SETS FOR LCAO CALCULATIONS - A GRADIENT APPROACH
FAEGRI, K
ALMLOF, J
[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY, 1986, 7 (04) : 396 - 405