title: Performance of a nonempirical density functional on molecules and hydrogen-bonded complexes.
abstract: Recently, Tao and Mo derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the 6-311++G(3df,3pd) basis set. These test sets include 223 G3/99 enthalpies of formation, 99 atomization energies, 76 barrier heights, 58 electron affinities, 8 proton affinities, 96 bond lengths, 82 harmonic vibrational frequencies, 10 hydrogen-bonded molecular complexes, and 22 atomic excitation energies. Our calculations show that the Tao-Mo functional can achieve high accuracy for most properties considered, relative to the local spin-density approximation, Perdew-Burke-Ernzerhof, and Tao-Perdew-Staroverov-Scuseria functionals. In particular, it yields the best accuracy for proton affinities, harmonic vibrational frequencies, hydrogen-bond dissociation energies and bond lengths, and atomic excitation energies.
authors.affiliation: Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Yuxiang
authors.initials: Y
authors.lastname: Mo
authors.affiliation: Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Guocai
authors.initials: G
authors.lastname: Tian
authors.affiliation: Department of Chemistry, Princeton University, Princeton, New Jersey 08544, USA.
authors.forename: Roberto
authors.initials: R
authors.lastname: Car
authors.affiliation: Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
authors.forename: Viktor N
authors.initials: VN
authors.lastname: Staroverov
authors.affiliation: Department of Chemistry, Rice University, Houston, Texas 77005, USA.
authors.forename: Gustavo E
authors.initials: GE
authors.lastname: Scuseria
authors.affiliation: Department of Physics, Temple University, Philadelphia, Pennsylvania 19122, USA.
authors.forename: Jianmin
authors.initials: J
authors.lastname: Tao