Abstract
Based on the linearly approximated F12 coupled cluster singles and doubles [CCSD(F12)] model, equation-of-motion [EOM-CCSD(F12)] methods for electron affinities (EAs) and excitation energies (EEs) have been formulated and implemented. Extended electron-attachment and excitation operators are introduced for balanced descriptions of both neutral and electron-attached (or excited) states. In our implementation the cusp conditions are used for the definition of extended electron-attachment (excitation) operators. It is shown that EA-EOM-CCSD(F12) provides vertical electron affinities accurate to 0.1 eV compared to those in the complete basis set limit. Numerical tests conducted on a selection of small molecules have also shown notable improvement in Rydberg excitation energies compared to valence ones by the use of correlation factors.
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