Title of article
On the parameterization of the local correlation functional. What is Becke-3-LYP?
Author/Authors
Hertwig، نويسنده , , Roland H. and Koch، نويسنده , , Wolfram، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 1997
Pages
7
From page
345
To page
351
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
1997
Journal title
Chemical Physics Letters
Record number
1780326
Link To Document