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--- exercises:2016_uzh_cmest:geometry_optimization [2016/10/12 11:15] – [1. Step: Single point energy calculation with separate coordinate file] tmueller
+++ exercises:2016_uzh_cmest:geometry_optimization [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 62: / Line 62: @@
       MAX_SCF 300
     &END SCF
-    &XC                        ! Parametes needed to compute the electronic exchange potential
+    &XC                        ! Parameters needed to compute the electronic exchange potential
       &XC_FUNCTIONAL PBE
       &END XC_FUNCTIONAL
@@ Line 113: / Line 113: @@
 &GLOBAL
   PROJECT ethane1_opt
-  RUN_TYPE GEOM_OPT
+  RUN_TYPE GEO_OPT
   PRINT_LEVEL MEDIUM
 &END GLOBAL
@@ Line 170: / Line 170: @@
-===== 3. Step: Optimizing the geometry with alternative geometry =====
+===== 3. Step: Optimizing the geometry with an alternative geometry =====
 Now change the used coordinate file to ''ethane2.xyz'' and update the ''PROJECT'' name to not overwrite the results from the previous simulation and run it again.
@@ Line 203: / Line 203: @@
 </code>
-Open this new XYZ file again with VMD, choose an appropriate drawing method (//Licorice// or //CPK//) and hit the play button:
+Open this new XYZ file again with VMD, choose an appropriate drawing method (//Licorice// or //CPK//), hit the play button and enjoy:
 {{ vmd_play.png |}}