The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
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...Limiting Rk to single and double excitations, h = h1h2 , defines EOM-CCSD Comeau and Bartlett, 1993; Stanton and Bartlett, 1993b; Geertsen et al., 1989 see Figs....
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...So, in practice, to avoid evaluation of the inverse resolvent, one solves the linear equation Stanton and Bartlett, 1993a h1 E − H̄ h1 h1 E − H̄ h2 h2 E − H̄ h1 h2 E − H̄ h2 C1 C2 = h1 1 + h̄ 0 h2 1 + h̄ 0 , which can be accomplished much more efficiently using the same kind of numerical methods…...
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...…reason for this is that these states have a large component of double excitation character, which can be judged by the large weight of double excitations in the excitedstate wave function, perhaps most easily measured by the magnitude of the amplitudes from R1 and R2 Stanton and Bartlett, 1993b ....
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