EOM-CC Guide for Fock-Space Travel: The C2 Edition
2018-11-23T16:27:47Z (GMT) by
Despite their small size, C<sub>2</sub> species pose a big challenge to electronic structure owing to extensive electronic degeneracies and multi-configurational wave functions leading to a dense manifold of electronic states. We present detailed electronic structure calculations of C<sub>2</sub>, C<sub>2</sub><sup>-</sup>, and C<sub>2</sub><sup>2-</sup> emphasizing spectroscopically relevant properties. We employ double ionization potential (DIP) and ionization potential (IP) variants of equation-of-motion coupled-cluster method with single and double substitutions (EOM-CCSD) and a dianionic reference state. We show that EOM-CCSD is capable of describing multiple interacting states in C<sub>2</sub> and C<sub>2</sub><sup>-</sup> in an accurate, robust, and effective way. We also characterize the electronic structure of C<sub>2</sub><sup>2-</sup>, which is metastable with respect to electron detachment.