>
>
> Dear ADF users:
>
> I can not clearly understand from the ADF manual what kind of
> exchange-correlation is applied when I type the following lines in ADF
> input:
>
> 1.____________________________
> LDA vwn
> GGA becke lyp
>
> Is it VWN + X(Becke) + Corr(LYP)
> or Xonly + VWN + X(Becke) + Corr(LYP) ?
>
> 2._____________________________
> GGA blyp
>
> Is it Xonly + X(Becke) + Corr(LYP) ?
>
> I hope that someone can clarify this for me. I would like to know
> what XC keyword combination in ADF could give me the closest XC
> functional
> to BLYP in Gaussian98 ?
>
> Thank you.
>
> Irina
>

Dear Irina and ADF-users,

Typing

LDA vwn
GGA becke lyp

implies VWN + X(Becke) + Corr(LYP), which is not correct.

One should type

GGA becke lyp

to have Xonly + X(Becke) + Corr(LYP)

which is the closest XC functional to BLYP in Gaussian98.

(It would be of great help if ADF would be able to prevent illogical
combinations in the input, but this is not (yet) the case, however.)

With best regards,
Theodoor de Jong
Received on 2003-08-11 17:14:26