CCSD/EOMCCSD equations

TABLE 1. Explicit algebraic expressions for the matrix elements elements of (designated by h) and other intermediates (designated by I or i9) used to construct the triply excited moments of the CCSD/EOMCCSD equations, Eq. (60). 

CCSD/EOMCCSD equations defined by Eqs. (58) and (59). These moments are easy to calculate. As implied by Eqs. (58) and (59), their determination requires the explicit consideration of the triples-reference, triples-singles, and triples-doubles blocks of the matrix representing the CCSD/EOMCCSD similarity-transformed Hamiltonian Eq. (13). 

Solve the CCSD/EOMCCSD equations LOOP OVER fi... 

CC/EOMCC equations corresponding to the approximate method A, as defined by Eq. (48). In particular, if we want to recover the full Cl energies E from the CCSD/EOMCCSD energies (the niA = 2 case), we... 

Equation (50) (or its CCSD/EOMCCSD-based analog, Eq. (53)) defines the exact MMCC formalism for ground and excited states. This equation allows us to improve the CC/EOMCC (e.g. CCSD/EOMCCSD) results, in a state-selective manner, by adding the noniterative corrections (in practice, one of the approximate forms of or obtained using the... 

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