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 :
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