B-p86 functional in Turbomole

[zahra]

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?

[uwe]

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

[zahra]

Thanks so much