CLUSTER EXPANSION OF WAVEFUNCTION - PSEUDO-ORBITAL THEORY BASED ON SAC EXPANSION AND ITS APPLICATION TO SPIN-DENSITY OF OPEN-SHELL SYSTEMS

被引：97
|
作者：
NAKATSUJI, H [1 ]
HIRAO, K [1 ]
机构：
[1] SHIGA UNIV MED SCI,DEPT CHEM,OTSU,JAPAN
来源：
JOURNAL OF CHEMICAL PHYSICS | 1978年 / 68卷 / 09期
关键词：
D O I：
10.1063/1.436297
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：4279 / 4291
页数：13
相关论文
共 26 条
  • [1] CLUSTER EXPANSION OF WAVEFUNCTION - PSEUDO-ORBITAL THEORY APPLIED TO SPIN CORRELATION
    NAKATSUJI, H
    HIRAO, K
    CHEMICAL PHYSICS LETTERS, 1977, 47 (03) : 569 - 571
  • [2] CLUSTER EXPANSION OF WAVEFUNCTION - OPEN-SHELL ORBITAL THEORY INCLUDING ELECTRON CORRELATION
    HIRAO, K
    NAKATSUJI, H
    JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (10): : 4548 - 4563
  • [3] CLUSTER EXPANSION OF WAVEFUNCTION - SYMMETRY-ADAPTED-CLUSTER EXPANSION, ITS VARIATIONAL DETERMINATION, AND EXTENSION OF OPEN-SHELL ORBITAL THEORY
    NAKATSUJI, H
    HIRAO, K
    JOURNAL OF CHEMICAL PHYSICS, 1978, 68 (05): : 2053 - 2065
  • [4] CLUSTER EXPANSION OF WAVEFUNCTION - STRUCTURE OF CLOSED-SHELL ORBITAL THEORY
    HIRAO, K
    NAKATSUJI, H
    JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (10): : 4535 - 4547
  • [5] A compact spin-free cluster expansion formalism for simple open-shell configurations
    Jana, D
    Mahapatra, US
    Mukherjee, D
    CHEMICAL PHYSICS LETTERS, 2002, 353 (1-2) : 100 - 110
  • [6] A compact spin-free coupled-cluster theory for open-shell systems
    Datta, Dipayan
    Mukherjee, Debashis
    NUCLEI AND MESOSCOPIC PHYSICS, 2008, 995 : 53 - 61
  • [7] Unitary group based open-shell coupled cluster theory: Application to van der Waals interactions of high-spin systems
    Jankowski, P
    Jeziorski, B
    JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (05): : 1857 - 1869
  • [8] SPIN ADAPTED RESTRICTED HARTREE-FOCK REFERENCE COUPLED-CLUSTER THEORY FOR OPEN-SHELL SYSTEMS
    NEOGRADY, P
    URBAN, M
    HUBAC, I
    JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (05): : 3706 - 3716
  • [9] Subsystem density-functional theory for interacting open-shell systems: spin densities and magnetic exchange couplings
    Massolle, Anja
    Neugebauer, Johannes
    FARADAY DISCUSSIONS, 2020, 224 (00) : 201 - 226
  • [10] MANY-BODY PERTURBATION-THEORY FOR OPEN-SHELL SYSTEMS - EXPANSION THROUGH 4TH-ORDER
    WILSON, S
    THEORETICA CHIMICA ACTA, 1982, 61 (04): : 343 - 361
123