A new parametrization of exchange–correlation generalized gradient approximation functionals
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- 1 April 2001
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 114 (13), 5497-5503
- https://doi.org/10.1063/1.1347371
Abstract
A new “HCTH” generalized gradient approximation (GGA) functional is presented. Its 15 parameters have been refined against data from a training set containing 407 atomic and molecular systems. We believe that the much enhanced training set means that the new functional HCTH/407 has a much greater universality than previous GGA functionals. Statistical data is presented for the 407 set for the new functional, as well as other functionals.Keywords
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