A GENERAL-PURPOSE EXCHANGE-CORRELATION ENERGY FUNCTIONAL

Authors
LAMING GJ TERMATH V HANDY NC
Citation
Gj. Laming et al., A GENERAL-PURPOSE EXCHANGE-CORRELATION ENERGY FUNCTIONAL, The Journal of chemical physics, 99(11), 1993, pp. 8765-8773
Citations number
51
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
99
Issue
11
Year of publication
1993
Pages
8765 - 8773
Database
ISI
SICI code
0021-9606(1993)99:11<8765:AGEEF>2.0.ZU;2-S
Abstract
We report a new exchange-correlation functional which incorporates the LYP correlation functional of Lee, Yang, and Parr gives improved mole cular geometries and dissociation energies over the standard Becke-LYP composite functional for the 33 molecules in a reduced G2 data set.