THEORY FOR EXTERNALLY CONTRACTED CONFIGURATION-INTERACTION ENERGY GRADIENTS

被引：13

作者：

LEE, TJ ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

来源：

JOURNAL OF CHEMICAL PHYSICS | 1987年 / 87卷 / 05期

关键词：

D O I：

10.1063/1.453070

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：2825 / 2831

页数：7

共 50 条

[11] CONFIGURATION-INTERACTION AND HYLLERAAS CONFIGURATION-INTERACTION METHODS IN VALENCE BOND THEORY - DIATOMIC 2-ELECTRON SYSTEMS
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[12] A COMPARISON OF VARIATIONAL AND NONVARIATIONAL INTERNALLY CONTRACTED MULTICONFIGURATION-REFERENCE CONFIGURATION-INTERACTION CALCULATIONS
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KNOWLES, PJ
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[13] INTERNALLY CONTRACTED MULTICONFIGURATION-REFERENCE CONFIGURATION-INTERACTION CALCULATIONS FOR EXCITED-STATES
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[14] Configuration-Interaction Perturbation Theory Calculations of Pu II
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[15] CONFIGURATION-INTERACTION ENERGY DERIVATIVES IN A FULLY VARIATIONAL FORMULATION
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[16] ANALYTICAL DIFFERENTIATION OF THE ENERGY CONTRIBUTION DUE TO TRIPLE EXCITATIONS IN QUADRATIC CONFIGURATION-INTERACTION THEORY
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[17] A CONFIGURATION-INTERACTION PROGRAM
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[18] ON THE INVARIANCE OF THE CONFIGURATION-INTERACTION ENERGY WITH RESPECT TO ORBITAL ROTATIONS
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[19] ENERGY DERIVATIVES FOR CONFIGURATION-INTERACTION WAVE-FUNCTIONS
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[20] DETERMINANT BASED CONFIGURATION-INTERACTION ALGORITHMS FOR COMPLETE AND RESTRICTED CONFIGURATION-INTERACTION SPACES
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