[Debichem-devel] Package categories

[George Serbanut]

Hi everyone,

May I ask you what version of DFT you want to put into the repository? (The
DFT++ coming from Cornell?) That's because I am interested in getting it (I
was thinking to install it myself).

Thanks!

Cheers,
George


On Tue, Jul 29, 2008 at 2:50 AM, Muammar El Khatib <
muammarelkhatib at gmail.com> wrote:

> Hi,
>
> I'm sorry if maybe this would be a little bit off topic. However, I cannot
> talk
> to many people about Quantum mechanics :) So here I go.
>
> Michael Banck wrote:
> > On Sun, Jun 29, 2008 at 07:03:58PM +0100, Chris Walker wrote:
> >> == Chemistry ===
> >> field::chemistry
> >>
> >> === Structure calculation ===
> >>
> >> ==== Abinitio  ====
> >> (should DFT be listed separately here?
> >
> > DFT is ab initio, despite all rumours.
> >
>
> Are you sure about this? I mean as far as I have studied, DFT is not
> considered
> as Ab Initio (some people say yes, others no). Maybe calculation quality is
> as
> good as Ab Initio (DFT takes care about electronic correlation) but DFT
> starts
> from the premise that the electronic density is taken as the basic
> quantity. So
> the electronic density is the function taken for the functional (in this
> case
> the energy) while Ab Initio (like Hartree - Fock for instance) are based on
> the
> many-electron wavefunctions. On the other hand DFT uses parameters derived
> from
> _empirical data_, or from more complex calculations and in that moment is
> when
> DFT does not follow the "calculations from first principles" (where no
> empirical
> data is used).
>
> IMHO DFT should be listed separately.
>
>
> Regards,
> --
> Muammar El Khatib.
> Linux user: 403107.
> Key fingerprint = 90B8 BFC4 4A75 B881 39A3  1440 30EB 403B 1270 29F1
> http://teorex.org | http://taciturna.com
>  ,''`.
>  : :' :
>  `. `'
>   `-
>
>
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