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A new parametrization of exchange–correlation generalized gradient approximation functionals

2001; American Institute of Physics; Volume: 114; Issue: 13 Linguagem: Inglês

10.1063/1.1347371

1520-9032

A. Daniel Boese, Nicholas C. Handy,

Advanced NMR Techniques and Applications

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.