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A comparison of QTP functionals against coupled-cluster methods for EAs of small organic molecules.

Authors :
Pavlicek, Abigail
Windom, Zachary W.
Perera, Ajith
Bartlett, Rodney J.
Source :
Journal of Chemical Physics. 1/7/2024, Vol. 160 Issue 1, p1-6. 6p.
Publication Year :
2024

Abstract

EA-EOM-CCSD electron affinities and LUMO energies of various Kohn–Sham density functional theory (DFT) methods are calculated for an a priori IP benchmark set of 64 small, closed-shell molecules. The purpose of these calculations was to investigate whether the QTP KS-DFT functionals can emulate EA-EOM-CC with only a mean-field approximation. We show that the accuracy of DFT—relative to CCSD—improves significantly when elements of correlated orbital theory are introduced into the parameterization to define the QTP family of functionals. In particular, QTP(02), which has only a single range separation parameter, provides results accurate to a MAD of < 0.15 eV for the whole set of 64 molecules compared to EA-EOM-CCSD, far exceeding the results from the non-QTP family of density functionals. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00219606
Volume :
160
Issue :
1
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
174636821
Full Text :
https://doi.org/10.1063/5.0177136