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.

Saved in:
Bibliographic Details
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
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.465598