[DFTB-Plus-User] Vibrational spectra

[Benjamin Hourahine]

Hello Andrei,

check the section on the SecondDerivatives keyword, there is an external code 'modes' that
will calculate the quasi-harmonic vibrational spectra from this data. Alternatively you can calculate
modes from MD data autocorrelation.

Regards

Ben
________________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Andrei Buin [abuin at uwo.ca]
Sent: 09 December 2010 19:59
To: dftb-plus-user at dftb-plus.info
Subject: [DFTB-Plus-User] Vibrational spectra

I did not find anything about vibrational spectra in manual of 1.1
version. I was wondering has it been implemented, since i saw
announcements about a year ago.

With Best Regards, Andrei Buin.



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