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Volumn 112, Issue 9, 2000, Pages 4027-4036

Spin-restricted open-shell coupled-cluster theory for excited states

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EID: 0001041488     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480952     Document Type: Article
Times cited : (77)

References (61)
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    • note
    • It should be noted that both the number of projected Schrödinger and spin equations equals the number of amplitudes in the cluster operator and, thus, the complete set of equations contains redundancies which must be eliminated. For the untruncated as well as for the closed-shell case, the simplest solution is to ignore the projected spin equations, as those are automatically fulfilled as soon as the projected Schrödinger equations holds. This solution, however, is not entirely satisfying (though used in the traditional spin-orbital CC approaches such as UHF-CC or ROHF-CC) for open-shell systems, as for these cases the projected spin equations do not automatically hold with the solution of the corresponding projected energy equations.
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    • For a detailed proof, see the Appendix of Ref. 27.
    • For a detailed proof, see the Appendix of Ref. 27.
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    • note
    • p in order to exploit the spin equations.
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    • note
    • 4) with N as the number of basis functions.
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    • The same double excitations have been found essential to be included in the single CI description of the excited states of open shell molecules by Maurice and Head-Gordon [D. Maurice and M. Head-Gordon, J. Phys. Chem. 100, 6131 (1996)].
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