*From*: Victor Rosas Garcia <rosas.victor .. gmail.com>*Subject*: CCL: geometry optimization help*Date*: Tue, 18 Jan 2011 08:04:13 -0600

Yes. Avogadro does minimization mostly as a "clean up" of the structure. It yields chemically reasonable structures but it is not really a thorough optimization. The good thing is that, once you feed those coordinates to MOPAC, the optimizer in MOPAC will look for an energetic stationary point. That is, if you start from similar but not identical geometries, MOPAC will still find the same local stationary point.

Hope this helps

Victor

2011/1/18
Lukman Olawale Olasunkanmi waleolasunkanmi ~ gmail.com <owner-chemistry-.-ccl.net>

(0) Victor Rosas & others,

Thank you for your earlier reply to my mail on how to build complexes.

I discover that optimization with Avogadro gives varying coordinates and energies of the molecule with continuous click on the optimization option.

How do I know when to stop optimizing? Because the coordinates I use in MOPAC calculations is the determinant of the accuracy of my results.

I will really appreciate your contributions on this.

Thank you.

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Olasunkanmi Lukman Olawale

+234-08052401564