| Literature DB >> 22112059 |
Roberto Peverati1, Donald G Truhlar.
Abstract
We extend our recent SOGGA11 approximation to the exchange-correlation functional to include a percentage of Hartree-Fock exchange. The new functional, called SOGGA11-X, has better overall performance for a broad chemical database than any previously available global hybrid generalized gradient approximation, and in addition it satisfies an extra physical constraint in that it is correct to second order in the density-gradient.Year: 2011 PMID: 22112059 PMCID: PMC3248024 DOI: 10.1063/1.3663871
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488