[Fsatom-comm] frequency calculation in crystal

[David van der Spoel]

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
> 
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-- 
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
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