Title

Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes (FHF)-

Document Type

Article

Journal/Book Title

Chemical Physics Letters

Publication Date

3-1995

Publisher

Elsevier

Volume

234

Issue

1-3

First Page

159

Last Page

164

Abstract

Most variants of density functional theory (DFT) yield a proton transfer barrier in (F…H…F) which is considerably smaller than the best correlated conventional ab initio results, with a large polarized basis set. The agreement is best for DFT methods with nonlocal exchange and correlation functionals, especially hybrid approaches which mix Hartree-Fock and optimized r(FH).