Hello everyone,

I'm doing some QSAR analysis with a data set which contains some coordination complexes. In order to incorporate some chemical knowledge into the descriptor set I'm going to use to train my model I want to calculate some quantum chemical descriptors. Since DFT calculations are very costly for a big data set I'm trying to use MOPAC to calculate the QM descriptors.

Now I'm just wondering how reliable are the energies of complexes calculated with MOPAC?

Can someone point me to a source to figure it out by myself? Or does anyone has experience using MOPAC to calculate the energies of complexes?

Best regards,

Markus

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