[DFTB-Plus-User] Vibrational frequency calculation on DFTB+, how is it?
Sol Milena Mejia
jdrs04 at matematicas.udea.edu.co
Mon Feb 11 17:41:28 CET 2013
Dear DFTB Plus Users
I am a new user of the DFTB+ capabilities.
I would like to venture into vibrational frequency calculations.
Therefore, I need to calculate the second derivates of the energy and obtain the
Hessian.out file in order to use the script available in the web page to run
frequencies calculations. I understand from the manual that this is possible
with the next keyword: Driver = SecondDerivates, but I have doubts about the
Atoms Index and Delta Step size options
Could you please give me a guide how to get the Hessian.out file and get finally
the vibrational frequencies of previously optimized clusters?
I will appreciate a lot your advices.
PhD in Chemical Sciences
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