VIRTUAL ORBITAL TRANSFORMATION PRIOR TO CONFIGURATION INTERACTION WITH LOCALIZED ORBITALS

被引：5

作者：

COFFEY, P ^{[1
]}

机构：

[1] ST LOUIS UNIV,DEPT CHEM,ST LOUIS,MO 63156

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1974年 / 8卷 / 05期

关键词：

D O I：

10.1002/qua.560080512

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：777 / 782

页数：6

共 50 条

[31] STUDY OF ORBITAL TRANSFORMATION IN CONFIGURATION-INTERACTION CALCULATIONS OF HYPERFINE COUPLING IN NITROGEN AND THE CH MOLECULE
ENGELS, B
PEYERIMHOFF, SD
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1989, 13 (04): : 335 - 343
[32] Optimal virtual orbitals to relax wave functions built up with transferred extremely localized molecular orbitals
Genoni, A
Fornili, A
Sironi, M
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2005, 26 (08) : 827 - 835
[33] In-bond orbitals: A comprehensive graphical expression of orbital interaction
Ichikawa, H
Kagawa, H
Kaneko, C
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 2000, 73 (09) : 2001 - 2008
[34] VALENCE TYPE VACANT ORBITALS FOR CONFIGURATION-INTERACTION CALCULATIONS
IWATA, S
CHEMICAL PHYSICS LETTERS, 1981, 83 (01) : 134 - 138
[35] Electron correlation and natural orbitals: fractional orbital occupancy numbers, configuration interaction expansion coefficients and one-particle energies
Williams, CI
Suba, S
Whitehead, MA
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 491 : 265 - 273
[36] ON THE CHOICE OF ORBITAL BASES FOR CONFIGURATION-INTERACTION
TARANTELLI, F
CEDERBAUM, LS
JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (07): : 4170 - 4179
[37] Orbital Optimization in Selected Configuration Interaction Methods
Yao, Yuan
Umrigar, C. J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (07) : 4183 - 4194
[38] CONFIGURATION INTERACTION IN MOLECULAR-ORBITAL THEORY
ALLINGER, NL
STUART, TW
JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (11): : 4611 - &
[39] Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
Eriksen, Janus J.
Lipparini, Filippo
Gauss, Juergen
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017, 8 (18): : 4633 - 4639
[40] A novel approach to relax extremely localized molecular orbitals: the extremely localized molecular orbital–valence bond method
A. Genoni
M. Sironi
Theoretical Chemistry Accounts, 2004, 112 : 254 - 262

← 1 2 3 4 5 →