Dear Jane Alam
The answer is yes, you can obtain vibrational frequencies for molecules. You
need to use de Vibra package at the /Util directory on your installation.
For a simple example, please go at the Day-4 of the Cecam school on 2007.
http://www.icmab.es/siesta/documentation/tutorials/Lyon-2007/Exercises-Lyon07.zip
Good luck
Ricardo
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Dr. Ricardo Faccio
Prof. Adjunto de Física
Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
Facultad de Química, Universidad de la República
Av. Gral. Flores 2124, C.C. 1157
C.P. 11800, Montevideo, Uruguay.
E-mail: [email protected]
Phone: (+598) 2924 9859
(+598) 2929 0648
Fax: (+598) 2924 1906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
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----- Original Message -----
From: jane alam
To: [email protected]
Sent: Wednesday, January 12, 2011 4:45 AM
Subject: [SIESTA-L] How to calculate vibrational frequencies of molecule with
Siesta program?
Hello all
Let me know about How to calculate vibrational frequencies of molecule with
Siesta program? can any body send me input and output files regarding to this
problem?
--
Mohammad Jane Alam
Research Scholar
Physics Department
A.M.U. Aligarh India
