CASTEP will do this in version 4.0,
which will be released at the end of this year.
It already computes phonon frequencies
and some related response properties such as dielectric constants,
polarizability
and the like.
____________________________________________
George Fitzgerald, Ph.D. gxf!=!accelrys.com
Accelrys, Inc.
Tel: +1 858 799 5360
10188 Telesis Court
Fax: +1 858 799 5100
Suite 100
Mobile:
+1 858 692 8722
San Diego, CA 92121
"BOUYER Frédéric
153746
FB153746]-[ATIL.CEA.FR" <owner-chemistry!=!ccl.net> Sent by: owner-chemistry!=!ccl.net
10/27/2005 04:48 AM
Please respond to
"CCL Subscribers" <chemistry!=!ccl.net>
To
"Fitzgerald, George "
<gxf!=!accelrys.com>
cc
Subject
CCL: Frequencies + intensities (IR,
Raman)
Dear CCLers,
I would like to know if there is software
that can calculate frequencies (phonons) of solids AND intensities (IR
and Raman).
Many thanks to let me known if those software
exist.