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Article ID: 66 - Last Modified:

When performing a transition state calculation in Jaguar I get the following error.

WARNING: atoms 28 and 29 are < 0.300 angstroms apart
WARNING: atoms 34 and 35 are < 0.300 angstroms apart

If I check the inter-atomic distances they seem to be fine, where is this error coming from?

Jaguar requires that the atom numbering is the same in all of the structures used to guide the transition state search (e.g., the reactant and the product). Please check that your product and reactant structures are in the same reference frame and that the only geometrical differences relate to the transition of the geometry that you want to model.

Keywords: Jaguar, QSite, transition state

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