A UNITARY-GROUP FORMULATION OF THE COMPLETE ACTIVE SPACE CONFIGURATION-INTERACTION METHOD .1. GENERAL FORMALISM

被引：10

作者：

GOULD, MD ^{[1
]}

CHANDLER, GS ^{[1
]}

机构：

[1] UNIV WESTERN AUSTRALIA, SCH ENDOCRINE RES, NEDLANDS, WA 6009, AUSTRALIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1989年 / 90卷 / 07期

关键词：

D O I：

10.1063/1.455825

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：3680 / 3685

页数：6

共 35 条

[21] Analytic formulation of derivative coupling vectors for complete active space configuration interaction wavefunctions with floating occupation molecular orbitals
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[22] CONFIGURATION INTERACTION MATRIX-ELEMENTS .1. ALGEBRAIC APPROACH TO THE RELATIONSHIP BETWEEN UNITARY GROUP GENERATORS AND PERMUTATIONS
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PALDUS, J
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[23] Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method
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[24] COMPLETE-ACTIVE-SPACE SELF-CONSISTENT-FIELD AND CONTRACTED CONFIGURATION-INTERACTION STUDY OF THE ELECTRON CORRELATION IN NE, F-, NE+, AND F
ROOS, BO
SADLEJ, AJ
SIEGBAHN, PEM
PHYSICAL REVIEW A, 1982, 26 (03) : 1192 - 1199
[25] Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method
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[26] The improved virtual orbital-complete active space configuration interaction method, a "packageable" efficient ab initio many-body method for describing electronically excited states
Potts, DM
Taylor, CM
Chaudhuri, RK
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JOURNAL OF CHEMICAL PHYSICS, 2001, 114 (06): : 2592 - 2600
[27] Geometry Optimization of Radicaloid Systems Using Improved Virtual Orbital-Complete Active Space Configuration Interaction (IVO-CASCI) Analytical Gradient Method
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JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (16): : 3665 - 3678
[28] THEORETICAL-STUDIES OF THE STRUCTURE AND THERMOCHEMISTRY OF FO2 RADICAL - COMPARISON OF MOLLER-PLESSET PERTURBATION, COMPLETE-ACTIVE-SPACE SELF-CONSISTENT-FIELD, AND QUADRATIC CONFIGURATION-INTERACTION METHODS
FRANCISCO, JS
ZHAO, Y
LESTER, WA
WILLIAMS, IH
JOURNAL OF CHEMICAL PHYSICS, 1992, 96 (04): : 2861 - 2867
[29] Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method
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CHEMICAL PHYSICS LETTERS, 2010, 491 (1-3) : 102 - 108
[30] UNITARY-GROUP APPROACH TO GENERAL SYSTEM PARTITIONING .1. CALCULATION OF U(N = N1 + N2) - U(N1) X U(N2) REDUCED MATRIX-ELEMENTS AND REDUCED WIGNER COEFFICIENTS
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