Volume 217, 2019

EOM-CC guide to Fock-space travel: the C2 edition

Abstract

Despite their small size, C2 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 C2, C2, and C22−, 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 C2 and C2 in an accurate, robust, and effective way. We also characterize the electronic structure of C22−, which is metastable with respect to electron detachment.

Graphical abstract: EOM-CC guide to Fock-space travel: the C2 edition

Associated articles

Article information

Article type
Paper
Submitted
18 nov 2018
Accepted
29 nov 2018
First published
29 nov 2018

Faraday Discuss., 2019,217, 514-532

Author version available

EOM-CC guide to Fock-space travel: the C2 edition

S. Gulania, Thomas-C. Jagau and A. I. Krylov, Faraday Discuss., 2019, 217, 514 DOI: 10.1039/C8FD00185E

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