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ABSTRACT:
SUBMITTER: Zhang Y
PROVIDER: S-EPMC2664054 | biostudies-literature | 2009 Mar
REPOSITORIES: biostudies-literature
Zhang Ying Y Xu Xin X Goddard William A WA
Proceedings of the National Academy of Sciences of the United States of America 20090310 13
We develop and validate a density functional, XYG3, based on the adiabatic connection formalism and the Görling-Levy coupling-constant perturbation expansion to the second order (PT2). XYG3 is a doubly hybrid functional, containing 3 mixing parameters. It has a nonlocal orbital-dependent component in the exchange term (exact exchange) plus information about the unoccupied Kohn-Sham orbitals in the correlation part (PT2 double excitation). XYG3 is remarkably accurate for thermochemistry, reaction ...[more]