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Extension of the LAP functional to include parallel spin correlation

โœ Scribed by E. I. Proynov; S. Sirois; D. R. Salahub

Book ID
101249803
Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
233 KB
Volume
64
Category
Article
ISSN
0020-7608

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โœฆ Synopsis

The kinetic energy density-dependent correlation functional LAP1 is extended to include parallel-spin correlation beyond the exchange level. Two exchangeแŽcorrelation schemes are considered, combining the new correlation functional ลฝ . 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 parallelแŽ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.

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Relation of the charge and spin correlat
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โœ Katsufumi Hashimoto ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 508 KB

## Abstract We analyze, in the Pariserโ€“Parrโ€“Pople (PPP) model of alternant hydrocarbons, how the charge and spin correlation functions (CF's) are related to the structure of a CI wave function and the MO's of the systems. The analysis is based on the fact that an uncorrelated electron present in an