TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: asaf on October 25, 2010, 10:09:57 PM

Title: periodic boundary conditions
Post by: asaf on October 25, 2010, 10:09:57 PM

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.

Title: Re: periodic boundary conditions
Post by: christof.haettig on November 18, 2010, 06:18:26 PM

presently no...

Christof

Title: Re: periodic boundary conditions
Post by: pski on August 29, 2011, 06:47:02 PM

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?