Author Topic: B-p86 functional in Turbomole  (Read 674 times)

zahra

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B-p86 functional in Turbomole
« 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?

uwe

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Re: B-p86 functional in Turbomole
« Reply #1 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


zahra

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Re: B-p86 functional in Turbomole
« Reply #2 on: February 17, 2017, 12:15:23 pm »
Thanks so much