Noniterative corrections to equation‐of‐motion coupled‐cluster excited state energies based on the reduced method of moments of coupled cluster equations

A new formalism closely related to the Method of Moment of Coupled-Cluster equations (MMCC) is obtained by embedding approximate coupled cluster (CC) or equation-of-motion CC (EOMCC) formalism into the formalism which uses cluster or excitation operators defined by excitation operators of higher rank with respect to a given approximation. Non-iterative corrections due to triples to the CC / EOMCC with singles and doubles (CCSD / EOMCCSD) reveal structural similarities to the CCSD(T) corrections for the ground state. Linked to our QM/MM module in NWChem this new algorithm is used to study the excited-state potential surfaces of C1₂O molecule in gas-phase and CC1₄ solution.

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