EOM-CC guide to Fock-space travel: the C-2 edition

Gulania, Sahil; Jagau, Thomas-C. und Krylov, Anna I. (2019): EOM-CC guide to Fock-space travel: the C-2 edition. In: Faraday Discussions, Bd. 217: S. 514-532

Abstract

Despite their small size, C-2 species pose big challenges to electronic structure methods, owing to extensive electronic degeneracies and multi-configurational wave functions, which lead to a dense manifold of electronic states. We present detailed electronic structure calculations of C-2, C-2(-), and C-2(2-), emphasizing spectroscopically relevant properties. We employ the double ionization potential (DIP) and ionization potential (IP) variants of the 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-2 and C-2(-) in an accurate, robust, and effective way. We also characterize the electronic structure of C-2(2-), which is metastable with respect to electron detachment.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Chemie und Pharmazie > Department Chemie
• Themengebiete: 500 Naturwissenschaften und Mathematik > 540 Chemie
• ISSN: 1359-6640
• Sprache: Englisch