[Debichem-devel] Package categories
george.serbanut at gmail.com
Tue Jul 29 12:40:19 UTC 2008
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).
On Tue, Jul 29, 2008 at 2:50 AM, Muammar El Khatib <
muammarelkhatib at gmail.com> wrote:
> I'm sorry if maybe this would be a little bit off topic. However, I cannot
> 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
> as Ab Initio (some people say yes, others no). Maybe calculation quality is
> good as Ab Initio (DFT takes care about electronic correlation) but DFT
> 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
> the energy) while Ab Initio (like Hartree - Fock for instance) are based on
> many-electron wavefunctions. On the other hand DFT uses parameters derived
> _empirical data_, or from more complex calculations and in that moment is
> DFT does not follow the "calculations from first principles" (where no
> data is used).
> IMHO DFT should be listed separately.
> Muammar El Khatib.
> Linux user: 403107.
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> : :' :
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