Performance of a Nonempirical Density Functional on Molecules and Hydrogen-Bonded Complexes

Abstract

Recently, Tao and Mo (TM) 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 TM functional can achieve high accuracy for most properties considered, relative to the LSDA, PBE, and TPSS functionals. In particular, it yields the best accuracy for proton affinities, harmonic vibrational frequencies, hydrogen-bonded dissociation energies and bond lengths, and atomic excitation energies.

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• Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: tests on solids
• Performance of a nonempirical exchange functional from the density matrix expansion: comparative study with different correlation
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