Re: query about TDDFT with exotic potentials

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Re: query about TDDFT with exotic potentials

From: Alvin Chang <histhinking_at_email.domain.hidden>
Date: Fri, 23 Dec 2005 14:37:51 +0800

As I know, BP in ADF denot BPV86 in GAUSSIAN ,not BP86.The main difference
is the usage of different correlation of LDA.
in BP, it use VWN
in BP86,it use Perdew81

see more at this paper
The performance of density functional theory for LnF (Ln=Nd, Eu, Gd, Yb) and
YbH.
Theor.Chem.Acc., 2003,110,118.

On 12/21/05, Nuno A. G. Bandeira <nuno.bandeira_at_ist.utl.pt> wrote:
>
> henry.chermette_at_univ-lyon1.fr wrote:
>
> > in the release 2005.01b it is said that the BP86 shortcut, is added to
> ADF:
> > did you use this release?
>
> The very latest.
>
> > anyway, did you try to specify it in the form
> > "energy becke perdew" or "potential becke perdew" instead ?
>
> XC
> GGA PostSCF BP86
> Model SAOP
> end
>
>
>
> --
> Nuno A. G. Bandeira, AMRSC
> Graduate researcher and molecular sculptor
> Inorganic and Theoretical Chemistry Group,
> Faculty of Science
> University of Lisbon - C8 building, Campo Grande,
> 1749-016 Lisbon,Portugal
> http://cqb.fc.ul.pt/intheochem/nuno.html
> Doctoral student @ IST,Lisbon
> --
>
>
> --
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Received on 2005-12-23 07:35:48

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