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exercises:2016_uzh_cmest:geometry_optimization [2016/10/12 11:16] – [3. Step: Optimizing the geometry with alternative geometry] tmuellerexercises:2016_uzh_cmest:geometry_optimization [2016/10/20 15:53] – [1. Step: Single point energy calculation with separate coordinate file] tmueller
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
Line 113: Line 113:
 &GLOBAL &GLOBAL
   PROJECT ethane1_opt   PROJECT ethane1_opt
-  RUN_TYPE GEOM_OPT+  RUN_TYPE GEO_OPT
   PRINT_LEVEL MEDIUM   PRINT_LEVEL MEDIUM
 &END GLOBAL &END GLOBAL
exercises/2016_uzh_cmest/geometry_optimization.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1