A general purpose exchange-correlation energy functional

We report a new exchange-correlation functional which incorporates the LYP correlation functional of Lee, Yang, and Parr gives improved molecular geometries and dissociation energies over the standard Becke–LYP composite functional for the 33 molecules in a reduced G2 data set.

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Published in:The Journal of chemical physics 1993-12, Vol.99 (11), p.8765-8773
Main Authors: LAMING, G. J, TERMATH, V, HANDY, N. C
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Density-functional theory
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
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description We report a new exchange-correlation functional which incorporates the LYP correlation functional of Lee, Yang, and Parr gives improved molecular geometries and dissociation energies over the standard Becke–LYP composite functional for the 33 molecules in a reduced G2 data set.
doi_str_mv 10.1063/1.465598
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source American Institute of Physics
subjects Atomic and molecular physics
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
Density-functional theory
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
title A general purpose exchange-correlation energy functional
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