# Open SourceMolecular Dynamics

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exercises:2016_uzh_cmest:geometry_optimization

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 exercises:2016_uzh_cmest:geometry_optimization [2016/10/19 12:04]tmueller [2. Step: Optimizing the geometry] exercises:2016_uzh_cmest:geometry_optimization [2016/10/20 15:53] (current)tmueller [1. Step: Single point energy calculation with separate coordinate file] Both sides previous revision Previous revision 2016/10/20 15:53 tmueller [1. Step: Single point energy calculation with separate coordinate file] 2016/10/19 12:04 tmueller [2. Step: Optimizing the geometry] 2016/10/12 11:16 tmueller [3. Step: Optimizing the geometry with alternative geometry] 2016/10/12 11:16 tmueller [4. Step: Visualize the geometry optimization] 2016/10/12 11:15 tmueller [1. Step: Single point energy calculation with separate coordinate file] 2016/10/12 08:54 tmueller [1. Step: Setting up a calculation] 2016/10/12 08:33 tmueller [1. Step: Setting up a calculation] 2016/10/12 08:28 tmueller created 2016/10/20 15:53 tmueller [1. Step: Single point energy calculation with separate coordinate file] 2016/10/19 12:04 tmueller [2. Step: Optimizing the geometry] 2016/10/12 11:16 tmueller [3. Step: Optimizing the geometry with alternative geometry] 2016/10/12 11:16 tmueller [4. Step: Visualize the geometry optimization] 2016/10/12 11:15 tmueller [1. Step: Single point energy calculation with separate coordinate file] 2016/10/12 08:54 tmueller [1. Step: Setting up a calculation] 2016/10/12 08:33 tmueller [1. Step: Setting up a calculation] 2016/10/12 08:28 tmueller created Line 62: Line 62: MAX_SCF 300 MAX_SCF 300 &END SCF &END SCF - &​XC ​                       ! Parametes ​needed to compute the electronic exchange potential ​ + &​XC ​                       ! Parameters ​needed to compute the electronic exchange potential ​ &​XC_FUNCTIONAL PBE &​XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC_FUNCTIONAL