ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES USING NEAR HARTREE-FOCK LIMIT BASIS-SETS

被引:235
|
作者
FELLER, D
BOYLE, CM
DAVIDSON, ER
机构
来源
JOURNAL OF CHEMICAL PHYSICS | 1987年 / 86卷 / 06期
关键词
D O I
10.1063/1.451999
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:3424 / 3440
页数:17
相关论文
共 50 条
  • [1] BASIS-SETS AND RESTRICTED HARTREE-FOCK INSTABILITIES IN THIOCARBONYLS
    FINK, WH
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1987, : 669 - 676
  • [2] Molecular one-electron properties using the multireference Hartree-Fock CI method
    Sobrinho, A. M. C.
    Nascimento, M. A. C.
    de Andrade, M. D.
    Malbouisson, L. A. C.
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2008, 108 (13) : 2595 - 2602
  • [3] NEAR HARTREE-FOCK QUALITY GTO BASIS-SETS FOR THE 2ND-ROW ATOMS
    PARTRIDGE, H
    JOURNAL OF CHEMICAL PHYSICS, 1987, 87 (11): : 6643 - 6647
  • [4] ANALYTICAL RELATIVISTIC HARTREE-FOCK EQUATIONS WITHIN SCALAR BASIS-SETS
    MARK, F
    ROSICKY, F
    CHEMICAL PHYSICS LETTERS, 1980, 74 (03) : 562 - 567
  • [5] One-electron properties using a Cl method based on multiple Hartree-Fock solutions
    Malbouisson, L. A. C.
    Martins, M. G. R.
    Makiuchi, N.
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2006, 106 (13) : 2772 - 2778
  • [6] COMPLETENESS PROFILES OF ONE-ELECTRON BASIS-SETS
    CHONG, DP
    CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1995, 73 (01): : 79 - 83
  • [7] NUMERICAL HARTREE-FOCK AND MCSCF CALCULATIONS ON DIATOMIC COPPER - CALIBRATION OF BASIS-SETS
    PARTRIDGE, H
    RICHMAN, KW
    MCCULLOUGH, EA
    THEORETICA CHIMICA ACTA, 1988, 74 (02): : 151 - 155
  • [8] PROPERTIES OF BENZENE MOLECULE NEAR HARTREE-FOCK LIMIT
    ERMLER, WC
    KERN, CW
    JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (08): : 3458 - 3465
  • [9] APPROXIMATE HARTREE-FOCK WAVEFUNCTIONS ONE-ELECTRON PROPERTIES AND ELECTRONIC STRUCTURE OF WATER MOLECULE
    AUNG, S
    PITZER, RM
    CHAN, SI
    JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (05): : 2071 - +
  • [10] ELECTRON CORRELATION CONTRIBUTIONS TO ONE-ELECTRON PROPERTIES FROM FUNCTIONALS OF THE HARTREE-FOCK ELECTRON-DENSITY
    CIOSLOWSKI, J
    NANAYAKKARA, A
    JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (07): : 5163 - 5166