[DFTB-Plus-User] Hydrides

Duncan Riley D.J.Riley at salford.ac.uk
Thu Aug 20 16:25:12 CEST 2009

Dear users,


I have been wondering about the feasibility of using dftb+ for metal hydride

Can any of the developers give me an indication of the time and effort that
would be involved in developing a parameter set for such systems?

Is this done from the results of DFT calculations?


Any info will be very helpful







Dr Duncan Riley

Institute for Materials Research

Maxwell Building

University of Salford

+44 161 2953845


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