benzen_structure_optimization
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benzen_structure_optimization [2009/11/24 15:12] jelen |
benzen_structure_optimization [2018/03/08 15:43] jesus |
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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: |
| Line 62: | Line 62: | ||
| ln -s $CURRENT_DIR_Fdata Fdata | ln -s $CURRENT_DIR_Fdata Fdata | ||
| + | or we write the path in the variable fdataLocation in the fireball.in file: | ||
| + | |||
| + | |||
| + | &OPTION | ||
| + | basisfile = initial.bas | ||
| + | nstepf = 5000 | ||
| + | iquench = -1 | ||
| + | icluster = 1 | ||
| + | iqout = 3 | ||
| + | dt = 0.5 | ||
| + | fdataLocation = '$CURRENT_DIR_Fdata' | ||
| + | &END | ||
| + | &OUTPUT | ||
| + | iwrtxyz = 1 | ||
| + | &END | ||
| ===== run optimization process ===== | ===== run optimization process ===== | ||
| Line 135: | Line 150: | ||
| - | {{:benzen:etot_benzen.png?800|}} | + | {{:benzen:etot_benzen.png?700|}} |
| Line 156: | Line 171: | ||
| 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?800|benzene}} | + | {{:benzen:benzen_opt.png?700|benzene}} |
benzen_structure_optimization.txt · Last modified: 2018/03/08 15:44 (external edit)
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