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

[Markus Kaukonen]

Hei Ben,

I would need periodic boundary conditions.
q=0 phonon mode is fine.

So that is implemented already for my case, also the information for
the intensity?

I only find in manual that the hessian can be calculated, do I have to
code the rest by my self?

Do I also have to calculate the dipole moment by myself based on
muliken charges?

terveisin, Markus

On 7 January 2011 14:51, Benjamin Hourahine
<benjamin.hourahine at strath.ac.uk> wrote:
> 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.
>
> Regards
>
> Ben
> ________________________________________
> 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
>
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-- 
--www=http://www.iki.fi/markus.kaukonen
--Markus.Kaukonen at iki.fi
--office: N102 Nano building FIN-02015 TKK
--home: Viinirinne 3 F 12, 02630 Espoo, FIN
--tel: h 045-1242068, w 4518694, 050-5112785
--Rikos ei kannata, eika maatalous
--Suomessa. (Paimio 1998) ---