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Title: Comment on “Regularized SCAN functional” [J. Chem. Phys. 150, 161101 (2019)]

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Quantum Theory Project, Department of Physics, University of Florida, Gainesville, Florida 32611, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1575843
Grant/Contract Number:  
SC 0002139
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 151 Journal Issue: 20; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Mejía-Rodríguez, D., and Trickey, S. B. Comment on “Regularized SCAN functional” [J. Chem. Phys. 150, 161101 (2019)]. United States: N. p., 2019. Web. doi:10.1063/1.5120408.
Mejía-Rodríguez, D., & Trickey, S. B. Comment on “Regularized SCAN functional” [J. Chem. Phys. 150, 161101 (2019)]. United States. doi:10.1063/1.5120408.
Mejía-Rodríguez, D., and Trickey, S. B. Thu . "Comment on “Regularized SCAN functional” [J. Chem. Phys. 150, 161101 (2019)]". United States. doi:10.1063/1.5120408.
@article{osti_1575843,
title = {Comment on “Regularized SCAN functional” [J. Chem. Phys. 150, 161101 (2019)]},
author = {Mejía-Rodríguez, D. and Trickey, S. B.},
abstractNote = {},
doi = {10.1063/1.5120408},
journal = {Journal of Chemical Physics},
number = 20,
volume = 151,
place = {United States},
year = {2019},
month = {11}
}

Journal Article:
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Works referenced in this record:

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988


Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
journal, January 1997

  • Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
  • The Journal of Chemical Physics, Vol. 106, Issue 3
  • DOI: 10.1063/1.473182

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
journal, April 2017


Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
journal, September 2016


Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance
journal, November 2018

  • Carmona-Espíndola, Javier; Gázquez, José L.; Vela, Alberto
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 1
  • DOI: 10.1021/acs.jctc.8b00998

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
journal, July 2011

  • Peverati, Roberto; Zhao, Yan; Truhlar, Donald G.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 16
  • DOI: 10.1021/jz200616w

Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
journal, December 2003

  • Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin
  • The Journal of Chemical Physics, Vol. 119, Issue 23
  • DOI: 10.1063/1.1626543

Deorbitalized meta-GGA exchange-correlation functionals in solids
journal, September 2018


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

Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)]
journal, January 2004

  • Staroverov, Viktor N.; Scuseria, Gustavo E.; Tao, Jianmin
  • The Journal of Chemical Physics, Vol. 121, Issue 22
  • DOI: 10.1063/1.1795692

Gaussian-3X (G3X) theory: Use of improved geometries, zero-point energies, and Hartree–Fock basis sets
journal, January 2001

  • Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 114, Issue 1
  • DOI: 10.1063/1.1321305

Regularized SCAN functional
journal, April 2019

  • Bartók, Albert P.; Yates, Jonathan R.
  • The Journal of Chemical Physics, Vol. 150, Issue 16
  • DOI: 10.1063/1.5094646

Strongly Constrained and Appropriately Normed Semilocal Density Functional
journal, July 2015


Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988