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Re: [abinit-forum] Energy spectrum of the molecule

From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Energy spectrum of the molecule
Date: Thu, 30 Aug 2007 16:49:41 +0200
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Hi,

I think so:
Just do your isolated molecule calculation with a single k-point (in
gamma). The spectrum abinit calls "band" energies is just you spectrum
of "orbitals" energies.

regards

PMA

On 8/30/07, Yu Chol Jun <yucj@ghi.rwth-aachen.de> wrote:
> Dear all,
>
> does abinit have a capability for calculating the energy spectrum of the
> isolated molecule including the complex organic molecule (under 30 atoms)?
>
> With best regards,
>
> Chol Jun
>

--
Pierre-Matthieu Anglade

Energy spectrum of the molecule, Yu Chol Jun, 08/30/2007
- Re: [abinit-forum] Energy spectrum of the molecule, Anglade Pierre-Matthieu, 08/30/2007