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Title: Accuracy of finite-difference harmonic frequencies in density functional theory

Authors:
 [1] ;  [1] ; ORCiD logo [1]
  1. Department of Chemistry and Biochemistry, The Ohio State University, Columbus Ohio 43210
Publication Date:
Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Computational Chemistry
Additional Journal Information:
Journal Name: Journal of Computational Chemistry Journal Volume: 38 Journal Issue: 19; Journal ID: ISSN 0192-8651
Publisher:
Wiley Blackwell (John Wiley & Sons)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
OSTI Identifier:
1401300

Liu, Kuan-Yu, Liu, Jie, and Herbert, John M. Accuracy of finite-difference harmonic frequencies in density functional theory. United States: N. p., Web. doi:10.1002/jcc.24811.
Liu, Kuan-Yu, Liu, Jie, & Herbert, John M. Accuracy of finite-difference harmonic frequencies in density functional theory. United States. doi:10.1002/jcc.24811.
Liu, Kuan-Yu, Liu, Jie, and Herbert, John M. 2017. "Accuracy of finite-difference harmonic frequencies in density functional theory". United States. doi:10.1002/jcc.24811.
@article{osti_1401300,
title = {Accuracy of finite-difference harmonic frequencies in density functional theory},
author = {Liu, Kuan-Yu and Liu, Jie and Herbert, John M.},
abstractNote = {},
doi = {10.1002/jcc.24811},
journal = {Journal of Computational Chemistry},
number = 19,
volume = 38,
place = {United States},
year = {2017},
month = {5}
}

Works referenced in this record:

General atomic and molecular electronic structure system
journal, November 1993
  • Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
  • Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
  • DOI: 10.1002/jcc.540141112

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
  • Valiev, M.; Bylaska, E. J.; Govind, N.
  • Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
  • DOI: 10.1016/j.cpc.2010.04.018