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benzen_structure_optimization [2009/11/24 15:11] jelen |
benzen_structure_optimization [2011/02/18 13:13] 127.0.0.1 external edit |
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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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- | {{:benzen:etot_benzen.png|}} | + | {{:benzen:etot_benzen.png?700|}} |
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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?200|benzene}} | + | {{:benzen:benzen_opt.png?700|benzene}} |