From owner-chemistry@ccl.net Fri Oct 28 00:22:00 2005 From: "George Fitzgerald gxf%x%accelrys.com" To: CCL Subject: CCL: Frequencies + intensities (IR, Raman) Message-Id: <-29804-051027172434-2236-g1+awv9xGYHVSQVScouMSA[#]server.ccl.net> X-Original-From: George Fitzgerald Content-Type: multipart/alternative; boundary="=_alternative 00759636882570A7_=" Date: Thu, 27 Oct 2005 14:24:42 -0700 MIME-Version: 1.0 Sent to CCL by: George Fitzgerald [gxf _ accelrys.com] This is a multipart message in MIME format. --=_alternative 00759636882570A7_= Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable CASTEP will do this in version 4.0, which will be released at the end of=20 this year. It already computes phonon frequencies and some related response=20 properties such as dielectric constants, polarizability and the like. =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F 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 Fr=E9d=E9ric 153746 FB153746]-[ATIL.CEA.FR" =20 Sent by: owner-chemistry!=!ccl.net 10/27/2005 04:48 AM Please respond to "CCL Subscribers" To "Fitzgerald, George " cc Subject CCL: Frequencies + intensities (IR, Raman) Dear CCLers, =20 I would like to know if there is software that can calculate frequencies=20 (phonons) of solids AND intensities (IR and Raman). =20 Many thanks to let me known if those software exist. =20 With best regards, =20 Frederic =20 Click here to report this email as spam. --=_alternative 00759636882570A7_= Content-Type: text/html; charset="ISO-8859-1" Content-Transfer-Encoding: quoted-printable
CASTEP will do this in version 4.0, which will be released at the end of this year.
It already computes phonon frequenci= es and some related response properties such as dielectric constants, polariza= bility and the like.
=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F
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 Fr=E9d= =E9ric 153746 FB153746]-[ATIL.CEA.FR" <owner-chemistry!=!ccl.net>
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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 soft= ware exist.
 
With best regards,
 
Frederic
 

Click <= font size=3D3 color=3Dblue>here to report this email as spam.

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