ANALYTIC ENERGY 2ND DERIVATIVES FOR GENERAL MCSCF WAVE-FUNCTIONS

被引：77

作者：

HOFFMANN, MR ^{[1
]}

FOX, DJ ^{[1
]}

GAW, JF ^{[1
]}

OSAMURA, Y ^{[1
]}

YAMAGUCHI, Y ^{[1
]}

GREV, RS ^{[1
]}

FITZGERALD, G ^{[1
]}

SCHAEFER, HF ^{[1
]}

KNOWLES, PJ ^{[1
]}

HANDY, NC ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,DEPT CHEM,CAMBRIDGE CB2 1EW,ENGLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1984年 / 80卷 / 06期

关键词：

D O I：

10.1063/1.447061

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：2660 / 2668

页数：9

共 38 条

[1] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
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[2] LOOP-DRIVEN GRAPHICAL UNITARY GROUP-APPROACH - POWERFUL METHOD FOR THE VARIATIONAL DESCRIPTION OF ELECTRON CORRELATION
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[3] GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS
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[4] ANALYTICAL FORCE-CONSTANTS FOR MCSCF WAVE-FUNCTIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (02) : 1088 - 1089
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[7] QUADRATICALLY CONVERGENT REFERENCE STATE OPTIMIZATION PROCEDURE
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[J]. CHEMICAL PHYSICS LETTERS, 1979, 65 (03) : 559 - 563
[8] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[9] MOLECULAR SYMMETRY AND CLOSED-SHELL SCF CALCULATIONS .1.
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[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 11 (04) : 613 - 625
[10] MOLECULAR SYMMETRY .2. GRADIENT OF ELECTRONIC-ENERGY WITH RESPECT TO NUCLEAR COORDINATES
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