Performance of Density Functionals with Small Split Valence Basis Sets

Edward Brothers, Kenneth M. Merz

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

Though there have been many studies of density functional theory and various density functionals for large basis sets, there have been extremely limited studies of DFT with smaller basis sets. This paper discusses the ability of a series of density functionals to reproduce experimental heats of formation at the 3-21G*, 3-21+G*, and MIDI! basis sets. Also included are G3, G3MP2, MNDO, and PM3 calculations for comparison purposes. Good results for 3-21G* were obtained using mPW exchange with gradient-corrected correlation functionals LYP, PBEc, and PW91c, and 3-21+G* performed well with PBEx and PW91x exchange functionals when coupled with these same gradient-corrected correlation functionals. Unexpectedly good results were also obtained with G96P86/3-21G*, given each individual functionals performance in other functional pairings. MIDI! was outperformed, in general, by both 3-21G* and 3-21+G*.

Original languageEnglish
Pages (from-to)2904-2911
Number of pages8
JournalJournal of Physical Chemistry A
Volume108
Issue number15
DOIs
Publication statusPublished - 15 Apr 2004
Externally publishedYes

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Discrete Fourier transforms
functionals
Density functional theory
Hot Temperature
valence
gradients
heat of formation
density functional theory

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Performance of Density Functionals with Small Split Valence Basis Sets. / Brothers, Edward; Merz, Kenneth M.

In: Journal of Physical Chemistry A, Vol. 108, No. 15, 15.04.2004, p. 2904-2911.

Research output: Contribution to journalArticle

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