[DFTB-Plus-User] Free energy at 1500K

Debasis Koley debak_mpi at yahoo.com
Sat Oct 8 09:42:43 CEST 2011


Dear All,

I have performed QM/MD simulation at DFTB+ software code at 1500K for 10ps. I am interested to get the
free energy at this particular temperature for the last optimized frame. The Mermin free energy generated is
purely electronic in nature but I am interested in retrieving the free energy constituting the vibrational, rotational
and the translational contribution also. Is is possible to get those contributions from the MD output or I have to
perform a vibrational analysis of the last optimized structure at 1500K.
Waiting for any suggestion.

Regards

Dr. Koley
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