Authors
Viktor N Staroverov, Gustavo E Scuseria, Jianmin Tao, John P Perdew
Publication date
2003/12/15
Journal
The Journal of chemical physics
Volume
119
Issue
23
Pages
12129-12137
Publisher
American Institute of Physics
Description
A comprehensive study is undertaken to assess the nonempirical meta-generalized gradient approximation (MGGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) against 14 common exchange-correlation energy functionals. Principal results are presented in the form of statistical summaries of deviations from experiment for the G3/99 test set (223 enthalpies of formation, 86 ionization potentials, 58 electron affinities, 8 proton affinities) and three additional test sets involving 96 bond lengths, 82 harmonic vibrational frequencies, and 10 hydrogen-bonded complexes, all computed using the basis. The TPSS functional matches, or exceeds in accuracy all prior nonempirical constructions and, unlike semiempirical functionals, consistently provides a high-quality description of diverse systems and properties. The computational cost of self-consistent MGGA is comparable to that of ordinary GGA, and …
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Scholar articles
VN Staroverov, GE Scuseria, J Tao, JP Perdew - The Journal of chemical physics, 2003
VN Staroverov, GE Scuseria, J Tao - Phys. Rev. B, 2004