Equation-of-motion coupled cluster method for high spin double electron attachment calculations

The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the...

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Published inThe Journal of chemical physics Vol. 140; no. 11; p. 114107
Main Authors Musiał, Monika, Lupa, Łukasz, Kucharski, Stanisław A
Format Journal Article
LanguageEnglish
Published United States 21.03.2014
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Summary:The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R2 and R3 amplitudes only four terms survive contributing to the R3 part. The implemented method has been applied to the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na2 (triplets) and B2 (quintets) molecules.
ISSN:1089-7690
DOI:10.1063/1.4868555