| Literature DB >> 20568852 |
Robin Haunschild1, Benjamin G Janesko, Gustavo E Scuseria.
Abstract
We present new local hybrids of generalized gradient approximation exchange, designed to be small perturbations to the corresponding global hybrid. In general, local hybrids include a position-dependent admixture of nonlocal Hartree-Fock exchange. These new local hybrids incorporate a constant fraction of nonlocal exchange, plus additional nonlocal exchange contributions near nuclei. These functionals predict molecular thermochemistry and reaction barriers on average more accurately than their "parent" global hybrid.Year: 2009 PMID: 20568852 DOI: 10.1063/1.3247288
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488