Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians
 
research article

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Bircher, Martin P.  
•
Lopez-Tarifa, Pablo  
•
Rothlisberger, Ursula  
January 1, 2019
Journal of Chemical Theory and Computation

The Minnesota family of exchange-correlation (xc) functionals are among the most popular, accurate, and abundantly used functionals available to date. However, their use in plane-wave based first-principles MD has been limited by their sparse availability. Here, we present an implementation of the MOS, M06, and M11 families of xc functionals within a plane wave/pseudopotential framework allowing for a comprehensive analysis of their basis set dependence. While it has been reported that in Gaussian bases some members of the Minnesota family only converge slowly to the basis set limit,(1) we show that converged energies can be conveniently obtained from plane waves if sufficiently dense integration meshes are used. Based on the HC7/11 database, we assess the influence of basis set type on the calculation of reaction enthalpies and show that complete basis set values obtained in plane waves may occasionally differ notably from their atom-centered counterparts. We provide an analysis of the origin of these differences and discuss implications on practical usage.

  • Files
  • Details
  • Metrics
Type
research article
DOI
10.1021/acs.jctc.8b00897
Web of Science ID

WOS:000455558200049

Author(s)
Bircher, Martin P.  
Lopez-Tarifa, Pablo  
Rothlisberger, Ursula  
Date Issued

2019-01-01

Published in
Journal of Chemical Theory and Computation
Volume

15

Issue

1

Start page

557

End page

571

Subjects

Chemistry, Physical

•

Physics, Atomic, Molecular & Chemical

•

Chemistry

•

Physics

•

generalized-gradient-approximation

•

main-group thermochemistry

•

ab-initio calculation

•

density functionals

•

correlation energies

•

molecular-dynamics

•

hartree-fock

•

exchange

•

chemistry

•

accuracy

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCBC  
Available on Infoscience
January 31, 2019
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/154261
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés