ANALYTIC 2ND DERIVATIVES IN RESTRICTED HARTREE-FOCK THEORY - A METHOD FOR HIGH-SPIN OPEN-SHELL MOLECULAR WAVE-FUNCTIONS

被引：229

作者：

SAXE, P ^{[1
]}

YAMAGUCHI, Y ^{[1
]}

SCHAEFER, HF ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB, BERKELEY, CA 94720 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1982年 / 77卷 / 11期

关键词：

D O I：

10.1063/1.443771

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：5647 / 5654

页数：8

相关论文

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[41] MOLECULAR SYMMETRY .3. 2ND DERIVATIVES OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES
TAKADA, T
DUPUIS, M
KING, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (01) : 332 - 336
[42] Takada T., UNPUB
[43] CALCULATION OF MOLECULAR ONE-ELECTRON PROPERTIES USING COUPLED HARTREE-FOCK METHODS .2. WATER MOLECULE
THOMSEN, K
SWANSTROM, P
[J]. MOLECULAR PHYSICS, 1973, 26 (03) : 751 - 763
[44] CALCULATION OF MOLECULAR ONE-ELECTRON PROPERTIES USING COUPLED HARTREE-FOCK METHODS .1. COMPUTATIONAL SCHEME
THOMSEN, K
SWANSTROM, P
[J]. MOLECULAR PHYSICS, 1973, 26 (03) : 735 - 750
[45] Truhlar D. G., 1981, POTENTIAL ENERGY SUR
[46] A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE AMMONIUM ION NH-4(+) AND OTHER SIMPLE MOLECULES
YAMAGUCHI, Y
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (05) : 2310 - 2318

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