TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: asaf on October 25, 2010, 10:09:57 PM
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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.
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presently no...
Christof
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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?