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Article ID: 827 - Last Modified: December 4, 2010

When I run IRC calculations with Jaguar, I sometimes get no points, and sometimes points that don't make sense. What's the problem?

If the IRC path has a lower symmetry than the transition state, you might obtain no IRC points or erroneous points if you run the calculation with symmetry on. In this case you should turn symmetry off. Symmetry is automatically turned off if you calculate the Hessian as part of the IRC calculation.

Keywords: Jaguar, symmetry, intrinsic reaction coordinate

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