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7
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0011217942
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edited by H. F. Schaefer Plenum, New York, Chap. 11
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W. Meyer, in Methods of Electronic Structure Theory, edited by H. F. Schaefer (Plenum, New York, 1977), Chap. 11, p. 413.
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Meyer, W.1
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12
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85033847977
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F. W. Bobrowicz and W. A. Goddard, in Ref. 7. Chap. 4, p. 79.
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16
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85033861158
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note
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"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.
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18
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3643114912
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0001319487
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P. J. Knowles, J. S. Andrews, R. D. Amos, N. C. Handy, and J. A. Pople, Chem. Phys. Lett. 186, 130 (1991).
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Knowles, P.J.1
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20
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0002660075
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W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 187, 21 (1991).
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26
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85033851908
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note
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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.
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27
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0006244148
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45149135930
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erratum: 167, 609 (1990)
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30
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85033839129
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note
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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.
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31
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0000799608
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W. J. Lauderdale, J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 97, 6606 (1992).
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32
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85033843065
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note
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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.
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36
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0000830037
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J. Gauss, W. J. Lauderdale, J. F. Stanton, J. D. Watts, and R. J. Bartlett, Chem. Phys. Lett. 182, 207 (1991).
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