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benzen_structure_optimization [2009/11/24 15:12]
jelen
benzen_structure_optimization [2018/03/08 15:44] (current)
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-Here we describe how to  perform structure optimization of a simple molecule using new version of Fireball. +Here we describe how to  perform structure optimization of a simple molecule using the new version of the Fireball ​code
-These are minimal steps required to optimize atomic structure using quenching optimization method:+There are minimal steps required to optimize atomic structure using quenching optimization method:
  
  
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    ln -s $CURRENT_DIR_Fdata Fdata    ln -s $CURRENT_DIR_Fdata Fdata
  
 +or we add the path in fireball.in file:
 +
 +
 +  &OPTION
 +  basisfile = initial.bas
 +  nstepf = 5000
 +  iquench = -1
 +  icluster = 1
 +  iqout = 3
 +  dt = 0.5
 +  fdataLocation = '​$CURRENT_DIR_Fdata'​
 +  &END
 +  &OUTPUT
 +  iwrtxyz = 1
 +  &END
  
 ===== run optimization process ===== ===== run optimization process =====
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    ​1 ​    ​-6.833808 ​    ​-1.635777 ​    ​-0.003761    ​1 ​    ​-6.833808 ​    ​-1.635777 ​    ​-0.003761
  
-Each atomic configuration ​is recorded ​during the optimization procedure into the **''​answer.xyz''​** file. The history can be visualized by e.g. [[http://​jmol.sourceforge.net/​|Jmol]] program. ​+Each atomic configuration ​achieved ​during the optimization procedure ​is recorded ​into the **''​answer.xyz''​** file. The history can be visualized by e.g. [[http://​jmol.sourceforge.net/​|Jmol]] program. ​
  
 {{:​benzen:​benzen_opt.png?​700|benzene}} {{:​benzen:​benzen_opt.png?​700|benzene}}
benzen_structure_optimization.1259071946.txt.gz · Last modified: 2011/02/18 13:14 (external edit)