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
收藏
页码：777 / 782
页数：6
相关论文
共 50 条
  • [1] PERTURBATING CONFIGURATION INTERACTION WITH LOCALIZED ORBITALS USING INDO APPROXIMATIONS
    DOUADY, J
    ELLINGER, Y
    SUBRA, R
    BULLETIN DES SOCIETES CHIMIQUES BELGES, 1976, 85 (12): : 1009 - 1012
  • [2] VIRTUAL ORBITALS FOR OBTAINING RAPID CONVERGENCE IN CONFIGURATION INTERACTION CALCULATIONS
    LUKEN, WL
    CHEMICAL PHYSICS, 1979, 40 (03) : 301 - 309
  • [3] SYMMETRY OF LOCALIZED ORBITALS IN MOLECULES WITH ALLOWANCE FOR SPIN-ORBITAL INTERACTION
    SMIRNOV, VP
    EVARESTOV, RA
    TEORETICHESKAYA I EKSPERIMENTALNAYA KHIMIYA, 1988, 24 (01): : 91 - 95
  • [4] Split-localized orbitals can yield stronger configuration interaction convergence than natural orbitals
    Bytautas, L
    Ivanic, J
    Ruedenberg, K
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (16): : 8217 - 8224
  • [5] INTERACTION OF DIFFUSIVE AND LOCALIZED ORBITALS
    BAGATURYANTS, AA
    GRITSENKO, OV
    ZHIDOMIROV, GM
    ZHURNAL FIZICHESKOI KHIMII, 1980, 54 (12): : 2993 - 3000
  • [6] Multi-reference configuration interaction using localized orbitals:: a test study on HN
    Calzado, CJ
    Evangelisti, S
    Maynau, D
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2003, 621 (1-2): : 51 - 58
  • [7] Direct selected multireference configuration interaction calculations for large systems using localized orbitals
    Ben Amor, Nadia
    Bessac, Fabienne
    Hoyau, Sophie
    Maynau, Daniel
    JOURNAL OF CHEMICAL PHYSICS, 2011, 135 (01):
  • [8] LOCALIZED ORBITALS FOR THE DESCRIPTION OF MOLECULAR INTERACTION
    KOZMUTZA, C
    KAPUY, E
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, 38 (05) : 665 - 673
  • [9] HARTREE-FOCK OPERATORS TO IMPROVE VIRTUAL ORBITALS AND CONFIGURATION-INTERACTION ENERGIES
    PALMIERI, P
    TARRONI, R
    RETTRUP, S
    JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (08): : 5849 - 5856
  • [10] CONSTRUCTION OF MODIFIED VIRTUAL ORBITALS (MVOS) WHICH ARE SUITED FOR CONFIGURATION-INTERACTION CALCULATIONS
    BAUSCHLICHER, CW
    JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (02): : 880 - 885
12345