[CPMD-list] Dipole moment for periodic systems in CPMD

[Veronika Brazdova]

Dear all,

I am trying to get the dipole moment calculated for each atom displacement
in a finite differences run, so as to be able to calculate the intensities
of the lines in a vibrational spectrum of a periodic system.

I'll be glad if anyone can point me in the direction of references that
would help me to understand the theory behind the routines dipo and ddipo.

Is it a good idea to start with the routine ddipo and modify it so that it
can be called from the secder routine?

        Regards

                Veronika Brazdova

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                             Veronika Brazdova
                Humboldt University, Institute of Chemistry,
                   Brook-Taylor-Strasse 2, 12489, Berlin
                          vb at chemie.hu-berlin.de
                 http://atrey.karlin.mff.cuni.cz/~verunka
               phone: +49 30 2093 7140 fax: +49 03 2093 7136
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