EOM-CC guide to Fock-space travel: the C2 edition
Author:
Affiliation:
1. Department of Chemistry
2. University of Southern California
3. Los Angeles
4. USA
5. University of Munich (LMU)
6. 81377 Munich
7. Germany
8. The Hamburg Centre for Ultrafast Imaging
Abstract
Electronic structure calculations for C2, C2−, and C22− using the CC/EOM-CC family of methods. Results illustrate that EOM-CCSD provides an attractive alternative to MR approaches.
Funder
Army Research Office
Deutsche Forschungsgemeinschaft
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2019/FD/C8FD00185E
Reference90 articles.
1. One Molecule, Two Atoms, Three Views, Four Bonds?
2. Insights into the Perplexing Nature of the Bonding in C2 from Generalized Valence Bond Calculations
3. A Response to a Comment by G. Frenking and M. Hermann on: “The Quadruple Bonding in C2Reproduces the Properties of the Molecule”
4. Comment on “The Quadruple Bonding in C2Reproduces the Properties of the Molecule”
5. The Quadruple Bonding in C2 Reproduces the Properties of the Molecule
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