COMPARISON OF SEMIEMPIRICAL MO METHODS FOR OPEN-SHELL SYSTEMS

被引:16
|
作者
HIGGINS, D [1 ]
THOMSON, C [1 ]
THIEL, W [1 ]
机构
[1] UNIV GESAMTHSCH WUPPERTAL,D-5600 WUPPERTAL 1,FED REP GER
关键词
D O I
10.1002/jcc.540090616
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:702 / 707
页数:6
相关论文
共 50 条
  • [31] Kohn-Sham inversion for open-shell systems
    Erhard, Jannis
    Trushin, Egor
    Goerling, Andreas
    JOURNAL OF CHEMICAL PHYSICS, 2025, 162 (03):
  • [32] Nonlinear optical properties of open-shell molecular systems
    Nakano, Masayoshi
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250
  • [33] TOTAL AND ORBITAL SCF ENERGIES IN OPEN-SHELL SYSTEMS
    STRADELLA, OG
    VILLAR, HO
    CASTRO, EA
    ACTA CHIMICA SINICA, 1987, 45 (01) : 62 - 64
  • [34] Relativistic optimized potential method for open-shell systems
    Koedderitzsch, D.
    Ebert, H.
    Engel, E.
    PHYSICAL REVIEW B, 2008, 77 (04)
  • [35] LOCALIZATION OF MOLECULAR-ORBITALS IN OPEN-SHELL SYSTEMS
    PEETERS, D
    LEROY, G
    BULLETIN DES SOCIETES CHIMIQUES BELGES, 1977, 86 (11): : 833 - 840
  • [36] Open-shell explicitly correlated F12 methods
    Tew, David P.
    Klopper, Wim
    MOLECULAR PHYSICS, 2010, 108 (3-4) : 315 - 325
  • [37] Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems
    Kasper, Joseph M.
    Jenkins, Andrew J.
    Sun, Shichao
    Li, Xiaosong
    JOURNAL OF CHEMICAL PHYSICS, 2020, 153 (09):
  • [38] TRANSFER OF STATE MULTIPOLES IN OPEN-SHELL MOLECULE OPEN-SHELL MOLECULE-SCATTERING
    WHITAKER, BJ
    MCCAFFERY, AJ
    JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (06): : 3857 - 3868
  • [39] Open-Shell Graphene Fragments
    Zeng, Wangdong
    Wu, Jishan
    CHEM, 2021, 7 (02): : 358 - 386
  • [40] QUADRUPOLAR TRANSITION-PROBABILITIES FOR OPEN-SHELL ATOMIC SYSTEMS
    GHOSH, TK
    DAS, AK
    MUKHERJEE, PK
    ASTROPHYSICAL JOURNAL, 1993, 419 (02): : 855 - 857