On Jun 2, 2005, at 10:28 PM, Maximiliano Segala wrote:

> Please find in below 7 exchange-correlation functionals available in
> calculation with SAOP potential. My questions are:
>
> 1) Does the LDA(VWN) energy is calculated without generalized gradient
> approximation?

Yes.

> 2) What is the difference among VS98, VS98-x(xc), and VS98-x-only?

VS98 is full xc, VS98-x(xc) is only the exchange part of it.

VS98-x-only is the VSX form as mentioned in the original paper,
(the exchange-only parametrization).

See: JChemPhys 109 (1998) 400

> 3) What is the difference among Becke00, Becke00-x(xc), and
> Becke00-x-only?

Same as above; Becke00 full xc, Becke-x(xc) only the exchange part of
it;
and Becke00-x-only the exchange-only parametrization of the functional.

> 4) In [J. Chem. Phys. 2000, 112(9), 4020-4026] the exchange functional
> Becke00 is used together with the correlation functional Becke88. Is
> the
> same combination of functionals used in ADF 2004.01?

Yes.

> XC Energy Functional
> ====================
> [...]
> FR: VS98 [4] =
> FR: LDA(VWN) [5] =
> [...]
> FR: VS98-x(xc) [22] =
> FR: VS98-x-only [23] =
> FR: Becke00 [24] =
> FR: Becke00x(xc) [25] =
> FR: Becke00-x-only [26] =
> [...]
>
> Thanks in advance.
>
> Max.
>
> --
> Maximiliano Segala
> msegala_at_iqm.unicamp.br
> Reduza - Reutilize - Recicle
>
>
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dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-(0)20-5987619
Fax +31-(0)20-5987629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
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Received on 2005-06-20 09:27:41