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Article ID: 1705 - Last Modified: June 29, 2012

Why does my Jaguar geometry optimization job fail when using the SM8 solvent model?

Unfortunately, optimizations cannot be performed with this solvation model. The recommended procedure to use the SM8 model is to perform a gas phase optimization, then use that structure as input to a single point SM8 calculation. As the parameters for the SM8 model were obtained for rigid geometries from the gas phase, there is not much improvement when performing an optimization (in solvent) with SM8 solvation models.

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