Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

Schwabe, Tobias; Grimme, Stefan

doi:10.1039/b704725h

Public

Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

Published in Physical Chemistry Chemical Physics • Jan 1, 2007

Authors:

Tobias Schwabe

Stefan Grimme

Abstract

The objective of this work is the further systematic improvement of the accuracy of Double-Hybrid Density Functionals (DHDF) that add non-local electron correlation effects to a standard hybrid functional by second-order perturbation theory (S. Grimme, J. Chem. Phys., 2006, 124, 034108). The only kn...

Subject

Intramolecular force

van der Waals force

Density functional theory

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