title: The equation-of-motion coupled cluster method for triple electron attached states.
abstract: The initial implementation of the triple electron attachment (TEA) equation-of-motion (EOM) coupled cluster (CC) method is presented, aiming at the description of electronic states with three open shell electrons outside a suitably chosen closed shell vacuum. In particular, such an approach can be used for describing dissociation of chemical bonds predominantly formed by three valence electrons, for example, in LiC and NaC molecules. Both ground and excited states are considered while rigorously maintaining the correct spin value. The preliminary results show a correct asymptotic behavior of the dissociation curves. At the same time, we emphasize that a chemically accurate description will require an extension of the minimal TEA-EOM-CC model introduced here, analogous to those already used in the double ionization potential and double electron attachment methods.
authors.affiliation: Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland. musial@ich.us.edu.pl
authors.forename: Monika
authors.initials: M
authors.lastname: Musiał
authors.forename: Marta
authors.initials: M
authors.lastname: Olszówka
authors.forename: Dmitry I
authors.initials: DI
authors.lastname: Lyakh
authors.forename: Rodney J
authors.initials: RJ
authors.lastname: Bartlett