Partial Triples Excitation to the Fock Space Multi-reference Singles and Doubles: Dipole Moment of Doublet Radicals

摘要

We present the partial triples effect on the dipole moment of doublet radicals in Lagrangian formulation of Fock-space multi-reference coupled cluster response method(Λ-FSMRCC). This specific scheme uses non-iterative triples, in addition to singles and doubles excitations(Λ-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.