periodic boundary conditions

Started by asaf, October 25, 2010, 10:09:57 PM

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asaf

Is the any way in TM for optimizing a surface slab, or  a surface with more than one slab with considering periodic boundary conditions ?
Regards.

christof.haettig


pski

I heard that TURBOMOLE with periodic boundary conditions was in the works, and it's something I'm very interested in using. Do you expect this feature to be available anytime soon?