Systematic optimization of long-range corrected hybrid density functionals
Journal
Journal of Chemical Physics
Journal Volume
128
Journal Issue
8
Date Issued
2008
Author(s)
Head-Gordon, Martin
Abstract
A general scheme for systematically modeling long-range corrected (LC) hybrid density functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in thermochemistry, kinetics, and noncovalent interactions, when compared with common hybrid density functionals. The qualitative failures of the commonly used hybrid density functionals in some "difficult problems," such as dissociation of symmetric radical cations and long-range charge-transfer excitations, are significantly reduced by the present LC hybrid density functionals. © 2008 American Institute of Physics.
Other Subjects
Optimization; Reaction kinetics; Systematic errors; Thermochemistry; Long-range corrected (LC) hybrid density functionals; Radical cations; Density functional theory
Type
journal article