2ND-ORDER COUPLED PERTURBED HARTREE-FOCK EQUATIONS FOR CLOSED-SHELL AND OPEN-SHELL SELF-CONSISTENT-FIELD WAVE-FUNCTIONS

被引：31

作者：

OSAMURA, Y ^{[1
]}

YAMAGUCHI, Y ^{[1
]}

SCHAEFER, HF ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS | 1986年 / 103卷 / 2-3期

关键词：

D O I：

10.1016/0301-0104(86)80023-4

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：227 / 242

页数：16

共 48 条

[21] ANALYTIC ENERGY 2ND DERIVATIVES FOR OPEN-SHELL 2-CONFIGURATION SELF-CONSISTENT-FIELD WAVE-FUNCTIONS - APPLICATION TO CARBYNE AND SILYNE LEAST-MOTION INSERTION REACTIONS
DURAN, M
YAMAGUCHI, Y
SCHAEFER, HF
JOURNAL OF PHYSICAL CHEMISTRY, 1988, 92 (11): : 3070 - 3075
[22] SINGLE-FOCK-OPERATOR METHOD FOR MATRIX DIRAC-FOCK SELF-CONSISTENT-FIELD CALCULATIONS ON OPEN-SHELL ATOMS
KOC, K
ISHIKAWA, Y
PHYSICAL REVIEW A, 1994, 49 (02): : 794 - 798
[23] RELATIVISTIC SELF-CONSISTENT-FIELD METHODS FOR MOLECULES .2. A SINGLE-DETERMINANT DIRAC-FOCK SELF-CONSISTENT-FIELD METHOD FOR CLOSED-SHELL POLYATOMIC-MOLECULES
AOYAMA, T
YAMAKAWA, H
MATSUOKA, O
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (03): : 1329 - 1333
[24] AN ALGEBRAIC-METHOD FOR SOLVING HARTREE-FOCK EQUATIONS .2. OPEN-SHELL MOLECULAR-SYSTEMS
TEIXEIRA, RM
MALBOUISSON, LAC
VIANNA, JDM
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, 1993, 90 (10) : 1999 - 2005
[25] EVALUATION OF 1ST-ORDER AND 2ND-ORDER NONADIABATIC COUPLING ELEMENTS FROM LARGE MULTICONFIGURATIONAL SELF-CONSISTENT-FIELD WAVE-FUNCTIONS
AGREN, H
FLORESRIVEROS, A
JENSEN, HJA
PHYSICAL REVIEW A, 1986, 34 (06): : 4606 - 4614
[26] ACCURATE NUMERICAL HARTREE-FOCK SELF-CONSISTENT-FIELD WAVE FUNCTIONS FOR LA+, TM+, AND YB+
SAXENA, KMS
CANADIAN JOURNAL OF PHYSICS, 1972, 50 (07) : 708 - &
[27] STABILITY CONDITIONS FOR SOLUTIONS OF HARTREE-FOCK EQUATIONS FOR ATOMIC AND MOLECULAR SYSTEMS .2. SIMPLE OPEN-SHELL CASE
PALDUS, J
CIZEK, J
JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (06): : 2919 - &
[28] RELATIVISTIC SELF-CONSISTENT-FIELD METHODS FOR MOLECULES .1. DIRAC-FOCK MULTICONFIGURATION SELF-CONSISTENT-FIELD THEORY FOR MOLECULES AND A SINGLE-DETERMINANT DIRAC-FOCK SELF-CONSISTENT-FIELD METHOD FOR CLOSED-SHELL LINEAR-MOLECULES
MATSUOKA, O
SUZUKI, N
AOYAMA, T
MALLI, G
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (03): : 1320 - 1328
[29] The localized Hartree-Fock method for a self-interaction free Kohn-Sham potential: applications to closed and open-shell molecules
Della Sala, Fabio
THEORETICAL CHEMISTRY ACCOUNTS, 2007, 117 (5-6) : 981 - 989
[30] ACCURATE NUMERICAL HARTREE-FOCK SELF-CONSISTENT-FIELD WAVE-FUNCTIONS FOR CE3+, LA2+, YB3+, TM2+, AND YB2+
SAXENA, KMS
PHYSICAL REVIEW A, 1972, 5 (04): : 1619 - &

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