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Title: On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom
  2. Theory and Simulation of Condensed Matter, King’s College London, The Strand, London WC2R 2LS, United Kingdom
  3. Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
  4. Cavendish Laboratory, Department of Physics, University of Cambridge, J J Thomson Avenue, Cambridge CB3 0HE, United Kingdom, Argonne National Laboratory, 9700 S Cass Avenue, Argonne, Illinois 60439, USA
Publication Date:
Grant/Contract Number:
AC02-06CH11357
Type:
Publisher's Accepted Manuscript
Journal Name:
The Journal of Chemical Physics
Additional Journal Information:
Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 19; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
OSTI Identifier:
1228252

McKechnie, Scott, Booth, George H., Cohen, Aron J., and Cole, Jacqueline M.. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies. United States: N. p., Web. doi:10.1063/1.4921037.
McKechnie, Scott, Booth, George H., Cohen, Aron J., & Cole, Jacqueline M.. On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies. United States. doi:10.1063/1.4921037.
McKechnie, Scott, Booth, George H., Cohen, Aron J., and Cole, Jacqueline M.. 2015. "On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies". United States. doi:10.1063/1.4921037.
@article{osti_1228252,
title = {On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies},
author = {McKechnie, Scott and Booth, George H. and Cohen, Aron J. and Cole, Jacqueline M.},
abstractNote = {},
doi = {10.1063/1.4921037},
journal = {The Journal of Chemical Physics},
number = 19,
volume = 142,
place = {United States},
year = {2015},
month = {5}
}

Works referenced in this record:

A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004
  • Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
  • Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
  • DOI: 10.1016/j.cplett.2004.06.011

Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
  • Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
  • DOI: 10.1063/1.464913

Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994
  • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
  • The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
  • DOI: 10.1021/j100096a001