Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

A. Burns, Lori; Vázquez Mayagoitia, Álvaro; G. Sumpter, Bobby; David Sherrill, C.

doi:10.1063/1.3545971

Public

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

Published in The Journal of Chemical Physics • Feb 25, 2011

Authors:

Lori A. Burns

Álvaro Vázquez Mayagoitia

Bobby G. Sumpter

Abstract

A systematic study of techniques for treating noncovalent interactions within the computationally efficient density functional theory (DFT) framework is presented through comparison to benchmark-quality evaluations of binding strength compiled for molecular complexes of diverse size and nature. In p...

Subject

Density functional theory

Basis set

Counterpoise

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