[DFTB-Plus-User] infrared and infrared intensities?

Benjamin Hourahine benjamin.hourahine at strath.ac.uk
Fri Jan 7 13:51:23 CET 2011

Hello Marcus,

do you mean for molecules or periodic solids? 

The code can numerically calculate molecule/q=0 phonon modes.
For molecules the dipole moment is also output by the code,
you numerically can calculate intensities in this case by numerically
evaluating the change in dipole moment along the normal
mode coordinate.

Analytical intensities and periodic systems are a different situation.


From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Markus Kaukonen [markus.kaukonen at iki.fi]
Sent: 07 January 2011 11:53
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] infrared and infrared intensities?

Dear All,

I'd appreciate if someone could give an estimate of the time scale
when the calculation of infrared spectra and infrared intensities is
possible with DFTB+

terveisin, Markus

--Markus.Kaukonen at iki.fi
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