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Volumn 105, Issue 3, 1996, Pages 1060-1069

On the energy invariance of open-shell perturbation theory with respect to unitary transformations of molecular orbitals

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000489116     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471951     Document Type: Article
Times cited : (30)

References (38)
  • 7
    • 0011217942 scopus 로고
    • edited by H. F. Schaefer Plenum, New York, Chap. 11
    • W. Meyer, in Methods of Electronic Structure Theory, edited by H. F. Schaefer (Plenum, New York, 1977), Chap. 11, p. 413.
    • (1977) Methods of Electronic Structure Theory , pp. 413
    • Meyer, W.1
  • 12
    • 85033847977 scopus 로고    scopus 로고
    • F. W. Bobrowicz and W. A. Goddard, in Ref. 7. Chap. 4, p. 79
    • F. W. Bobrowicz and W. A. Goddard, in Ref. 7. Chap. 4, p. 79.
  • 16
    • 85033861158 scopus 로고    scopus 로고
    • note
    • "Canonical" in this context does not necessarily refer to the set of SCF canonical orbitals in the basis of which the spin-orbital Fock matrix is diagonal, but simply refers to the set of orbitals necessary for some specific partitioning of the Hamiltonian.
  • 26
    • 85033851908 scopus 로고    scopus 로고
    • note
    • The exception to this statement is the OPT2 method of Murray and Davidson (Ref. 21), which has been shown (Ref. 25) to be non-invariant with respect to rotations among degenerate singly-occupied orbitals. The IOPT method (Ref. 23) was designed to overcome this problem. This is discussed in the text.
  • 30
    • 85033839129 scopus 로고    scopus 로고
    • note
    • This is not true of the OPT2 method, which includes certain two-electron terms in the zeroth-order Hamiltonian. This is discussed in the text.
  • 32
    • 85033843065 scopus 로고    scopus 로고
    • note
    • While the energies are spin projected - the spin free Hamiltonian cannot couple states of different spin - third- and higher-order energies will not be the same as those determined using perturbed wave functions which are spin eigenfunctions.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.