BEST CHOICE FOR COUPLING OPERATORS IN OPEN-SHELL AND MULTICONFIGURATION SCF METHODS

被引:24
|
作者
LEVY, B
机构
来源
JOURNAL OF CHEMICAL PHYSICS | 1968年 / 48卷 / 05期
关键词
D O I
10.1063/1.1669003
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:1994 / &
相关论文
共 50 条
  • [41] DERIVATION OF GENERAL OPEN-SHELL SCF EQUATIONS FOR ATOMS AND MOLECULES WITH A GREEN-FUNCTION METHOD
    ALBAT, R
    GRUEN, N
    JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1973, 6 (04) : 601 - 613
  • [42] AN AVERAGE FOCK OPERATOR TECHNIQUE OF APPROXIMATE OPEN-SHELL LCAO-MO-SCF CALCULATION
    BHATTACHARYYA, SP
    CHOWDHURY, M
    PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES, 1981, 90 (05): : 391 - 405
  • [44] COMPARISON OF DIFFERENT METHODS IN DETERMINING ENERGIES AND GEOMETRIES OF OPEN-SHELL SYSTEMS
    BAIRD, NC
    BARR, RF
    THEORETICA CHIMICA ACTA, 1974, 36 (02): : 125 - 134
  • [45] Open-shell Moller-Plesset perturbation theory based on the asymptotic method of obtaining SCF orbitals
    Glushkov, VN
    CHEMICAL PHYSICS LETTERS, 1998, 287 (1-2) : 189 - 194
  • [46] S-P Coupling Induced Unusual Open-Shell Metal Clusters
    Cheng, Shi-Bo
    Berkdemir, Cuneyt
    Melko, Joshua J.
    Castleman, A. W., Jr.
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 136 (13) : 4821 - 4824
  • [47] MODEL PSEUDOPOTENTIAL OPEN-SHELL LCAO-MO-SCF CALCULATIONS ON ALKALI-METAL TRIMERS
    HART, GA
    GOODFRIEND, PL
    MOLECULAR PHYSICS, 1975, 29 (04) : 1109 - 1116
  • [48] IMPROVED CONVERGENCE OF OPEN-SHELL SCF CALCULATIONS - LEVEL-SHIFTING IN DOUBLE-MATRIX FORMALISM
    GRABENSTETTER, JE
    GREIN, F
    MOLECULAR PHYSICS, 1976, 31 (05) : 1469 - 1477
  • [49] S-P coupling induced unusual open-shell metal clusters
    20141517565505
    Castleman, A.W. (awc@psu.edu), 1600, American Chemical Society (136):
  • [50] Steering Large Magnetic Exchange Coupling in Nanographenes near the Closed-Shell to Open-Shell Transition
    Biswas, Kalyan
    Soler, Diego
    Mishra, Shantanu
    Chen, Qiang
    Yao, Xuelin
    Sanchez-Grande, Ana
    Eimre, Kristjan
    Mutombo, Pingo
    Martin-Fuentes, Cristina
    Lauwaet, Koen
    Gallego, Jose M.
    Ruffieux, Pascal
    Pignedoli, Carlo A.
    Mullen, Klaus
    Miranda, Rodolfo
    Urgel, Jose I.
    Narita, Akimitsu
    Fasel, Roman
    Jelinek, Pavel
    Ecij, David
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2023, 145 (05) : 2968 - 2974