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 September 19, 2020

Title: Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

Abstract

HF/DFT orbitals spin-polarize when single bonds are stretched past the Coulson–Fischer point. We report unphysical features in the excited state potential energy surfaces predicted by CIS/TDDFT in this regime, and characterize their origin.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, USA
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1566251
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Hait, Diptarka, Rettig, Adam, and Head-Gordon, Martin. Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP04452C.
Hait, Diptarka, Rettig, Adam, & Head-Gordon, Martin. Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations. United Kingdom. doi:10.1039/C9CP04452C.
Hait, Diptarka, Rettig, Adam, and Head-Gordon, Martin. Tue . "Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations". United Kingdom. doi:10.1039/C9CP04452C.
@article{osti_1566251,
title = {Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations},
author = {Hait, Diptarka and Rettig, Adam and Head-Gordon, Martin},
abstractNote = {HF/DFT orbitals spin-polarize when single bonds are stretched past the Coulson–Fischer point. We report unphysical features in the excited state potential energy surfaces predicted by CIS/TDDFT in this regime, and characterize their origin.},
doi = {10.1039/C9CP04452C},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = ,
volume = ,
place = {United Kingdom},
year = {2019},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on September 19, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Inhomogeneous Electron Gas
journal, November 1964