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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]
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
exercises/2016_uzh_cmest/geometry_optimization.txt ยท Last modified: 2016/10/20 15:53 by tmueller