On the parameterization of the local correlation functional. What is Becke-3-LYP?

Autor:	Wolfram Koch, Roland H. Hertwig
Rok vydání:	1997
Předmět:	Correlation Computational chemistry General Physics and Astronomy Statistical physics Physical and Theoretical Chemistry Mathematics Hybrid functional
Zdroj:	Chemical Physics Letters. 268:345-351
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(97)00207-8
Popis:	It was found that the results of B3LYP calculations are not consistent throughout different implementations of this HF/DFT hybrid functional. The origin of this discrepancy lies in the two different formulations of the VWN local correlation functional, and it depends on the program which one is incorporated in the B3LYP functional. A comparison between the two different flavors of the VWN local correlation functional is made and the question as to which one is more accurate is addressed.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::7f1c890fd7cd9e62256b2d604e6e7759 https://doi.org/10.1016/s0009-2614(97)00207-8 Zobrazit plný text záznamu Full Text from ScienceDirect