Abstract

A general-order equation-of-motion coupled-cluster (EOM-CC) method, which is capable of computing the excitation energies of molecules at any given pair of orders ( m and n) of the cluster operator and the linear excitation operator, is developed by employing a determinantal algorithm. The EOM-CC( m, n) results of the vertical excitation energies are presented for CH + with m and n varied independently in the range of 1⩽ m, n⩽4 and for CH 2 with 1⩽ m= n⩽6. EOM-CCSDT [EOM-CC(3,3)] provides the excitation energies that are within 0.1 eV of the full configuration interaction results for dominant double replacement transitions.

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