[DFTB-Plus-User] Do we need to check for negative frequencies, like in DFT?

siddheshwar chopra sidhusai at gmail.com
Thu Apr 26 14:30:44 CEST 2018


Dear All,
I have used MaxForceComponent [eV/AA]= 1.0e-3, for SCC-DFTB ground state
optimization. The geometry (molecule) has converged too. I used conjugate
gradient driver for optimization. I am for the first time performing
calculations with DFTB, and really wish to confirm if it is the global
minimum state or not, like in DFT we check with the hessian for only +ve
frequencies.
Any help please.
Regards,
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