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Thermochemical tests of a kinetic‐energy dependent exchange‐correlation approximation
Author(s) -
Becke Axel D.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520855
Subject(s) - kinetic energy , chemistry , gaussian , thermodynamics , proton , correlation , ionization , degree (music) , affinities , mixing (physics) , atomic physics , computational chemistry , physics , mathematics , quantum mechanics , stereochemistry , ion , geometry , organic chemistry , acoustics
We test an exchange‐correlation functional with explicit dependence on kinetic‐energy density as well as the density, its gradient, and its Laplacian, on the Gaussian‐2 thermochemical data base. With a small degree of exact‐exchange mixing, we find average errors with respect to experiment of order 2 kcal/mol, 0.15 eV, and 2 kcal/mol, respectively, for atomization energies, ionization potentials, and proton affinities. © 1994 John Wiley & Sons, Inc.
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