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

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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

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Publication details

The article was received on 18 Nov 2018, accepted on 29 Nov 2018 and first published on 29 Nov 2018


Article type: Paper
DOI: 10.1039/C8FD00185E
Faraday Discuss., 2019, Advance Article

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

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

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