Abstract
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
Keywords
MoleculeChemistrySpin (aerodynamics)Density functional theoryKinetic energyCorrelationHydrogen bondSpin densityComputational chemistryThermodynamicsPhysicsCondensed matter physicsQuantum mechanicsMathematicsOrganic chemistry
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Publication Info
- Year
- 1997
- Type
- article
- Volume
- 64
- Issue
- 4
- Pages
- 427-446
- Citations
- 79
- Access
- Closed
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Cite This
Emil Proynov,
Suzanne Sirois,
Dennis R. Salahub
(1997).
Extension of the LAP functional to include parallel spin correlation.
International Journal of Quantum Chemistry
, 64
(4)
, 427-446.
https://doi.org/10.1002/(sici)1097-461x(1997)64:4<427::aid-qua5>3.0.co;2-y
Identifiers
- DOI
- 10.1002/(sici)1097-461x(1997)64:4<427::aid-qua5>3.0.co;2-y