From fsatom-comm@www.tddft.org  Tue Dec  2 12:27:14 2003
From: fsatom-comm@www.tddft.org (David van der Spoel)
Date: 02 Dec 2003 13:27:14 +0100
Subject: [Fsatom-comm] frequency calculation in crystal
Message-ID: <1070368034.15293.13.camel@vangogh.bmc.uu.se>

Hi

Is anyone aware of a qchem program to do frequency calculations in a
crystal?
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel@xray.bmc.uu.se	spoel@gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++


From fsatom-comm@www.tddft.org  Tue Dec  2 12:57:57 2003
From: fsatom-comm@www.tddft.org (Xavier Gonze)
Date: Tue, 02 Dec 2003 13:57:57 +0100
Subject: [Fsatom-comm] frequency calculation in crystal
In-Reply-To: <1070368034.15293.13.camel@vangogh.bmc.uu.se>
References: <1070368034.15293.13.camel@vangogh.bmc.uu.se>
Message-ID: <3FCC8C55.10204@pcpm.ucl.ac.be>

David van der Spoel wrote:
> Hi
> 
> Is anyone aware of a qchem program to do frequency calculations in a
> crystal?

Hi David,

Do you mean vibrational frequencies (=phonon band structure) ?
If yes, you can try ABINIT or PWSCF.

Xavier


From fsatom-comm@www.tddft.org  Tue Dec  2 15:38:14 2003
From: fsatom-comm@www.tddft.org (David van der Spoel)
Date: 02 Dec 2003 16:38:14 +0100
Subject: [Fsatom-comm] frequency calculation in crystal
In-Reply-To: <3FCC8C55.10204@pcpm.ucl.ac.be>
References: <1070368034.15293.13.camel@vangogh.bmc.uu.se>
 <3FCC8C55.10204@pcpm.ucl.ac.be>
Message-ID: <1070379494.15293.23.camel@vangogh.bmc.uu.se>

On Tue, 2003-12-02 at 13:57, Xavier Gonze wrote:
> David van der Spoel wrote:
> > Hi
> > 
> > Is anyone aware of a qchem program to do frequency calculations in a
> > crystal?
> 
> Hi David,
> 
> Do you mean vibrational frequencies (=phonon band structure) ?
> If yes, you can try ABINIT or PWSCF.

Yes, more specifically, I would like to have an absorption spectrum for
ice. How large a crystal could I use?

> 
> Xavier
> 
> _______________________________________________
> Fsatom-comm mailing list
> Fsatom-comm@www.tddft.org
> http://www.tddft.org/mailman/listinfo/fsatom-comm
-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel@xray.bmc.uu.se	spoel@gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++