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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The kinetic energy density-dependent correlation functional LAP1 is extended to include parallel-spin correlation beyond the exchange level. Two exchange-correlation schemes are considered, combining the new correlation functional (LAP3) with the GGA exchange of Becke and the GGA exchange of Perdew. Extensive tests on molecules and hydrogen-bonded systems are presented and discussed elucidating the role of parallel-spin correlation in different cases. Its inclusion in the LAP functional leads, on average, to a slight improvement of the calculated binding energies and equilibrium geometries of molecules. Particularly high sensitivity of the energy results on the relative share of parallel-spin correlation is observed for aromatic molecules and for systems involving weak hydrogen bonds.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 427-446, 1997
    Additional Material: 11 Tab.
    Type of Medium: Electronic Resource
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