skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on February 7, 2020

Title: Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C 60 , C 36 , and C 20 fullerenes

Abstract

The existence of a generalized Hartree–Fock solution in C 60 has led to controversy on whether C 60 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 C 60 is not strongly correlated.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemistry, University of California, Berkeley, USA, Chemical Sciences Division
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1494777
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 21 Journal Issue: 9; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Lee, Joonho, and Head-Gordon, Martin. Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C 60 , C 36 , and C 20 fullerenes. United Kingdom: N. p., 2019. Web. doi:10.1039/C8CP07613H.
Lee, Joonho, & Head-Gordon, Martin. Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C 60 , C 36 , and C 20 fullerenes. United Kingdom. doi:10.1039/C8CP07613H.
Lee, Joonho, and Head-Gordon, Martin. Wed . "Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C 60 , C 36 , and C 20 fullerenes". United Kingdom. doi:10.1039/C8CP07613H.
@article{osti_1494777,
title = {Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C 60 , C 36 , and C 20 fullerenes},
author = {Lee, Joonho and Head-Gordon, Martin},
abstractNote = {The existence of a generalized Hartree–Fock solution in C 60 has led to controversy on whether C 60 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 C 60 is not strongly correlated.},
doi = {10.1039/C8CP07613H},
journal = {Physical Chemistry Chemical Physics},
number = 9,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 7, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Self�Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian�Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972

  • Hehre, W. J.; Ditchfield, R.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
  • DOI: 10.1063/1.1677527