TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: zahra on February 16, 2017, 09:22:22 PM

Title: B-p86 functional in Turbomole
Post by: zahra on February 16, 2017, 09:22:22 PM

What are the coefficients of combination of exchange-correlation functions in B-p86 functional in Turbomole?

C1 B88 + C2 VWN(V) + C3 P86

C1,C2,C3?

Title: Re: B-p86 functional in Turbomole
Post by: uwe on February 17, 2017, 11:59:39 AM

Hello,

the functional is not a mixture of different functionals of the same kind.

Exchage LDA+GGA: Becke 88
Correlation LDA: VWN
Correlation GGA: Perdew 86

So C1, C2 and C3 in your post are all 1.0

Title: Re: B-p86 functional in Turbomole
Post by: zahra on February 17, 2017, 12:15:23 PM

Thanks so much