Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenes-Reference-Cited by-同舟云学术

Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C60, C36, and C20 fullerenes

Published:2019 Issue:9 Volume:21 Page:4763-4778
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Lee Joonho¹²³⁴⁵^ORCID,Head-Gordon Martin¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. University of California

3. Berkeley

4. USA

5. Chemical Sciences Division

Abstract

The existence of a generalized Hartree–Fock solution in C₆₀ has led to controversy on whether C₆₀ is polyradicaloid (or strongly correlated). We attempt to end the controversy with κ-OOMP2 which removes the illusion of this artificial symmetry breaking. We conclude that C₆₀ is not strongly correlated.

Funder

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP07613H

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