A general purpose exchange-correlation energy functional
- 1 December 1993
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 99 (11) , 8765-8773
- https://doi.org/10.1063/1.465598
Abstract
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.Keywords
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