Partial triples excitation to the Fock space multi-reference singles and doubles: Dipole moment of doublet radicals

AIP Conference Proceedings(2015)

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摘要
We present the partial triples effect on the dipole moment of doublet radicals in Lagrangian formulation of Fockspace multi-reference coupled cluster response method(A FSMRCC). This specific scheme uses non-iterative triples, in addition to singles and doubles excitations(A FSMRCCSD(T*)), which accounts for the effects appearing at least at the third order in dipole moment. This method is applied to the ground states of small radicals.
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关键词
Multi-reference,Triples,Dipole moment
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