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Article ID: 114 - Last Modified:

The energy obtained with Jaguar is very different from results obtained with other QM software using the same basis set and the same functional. Why is this?

If your starting molecule was symmetric, and Jaguar used this symmetry you should turn off symmetry in your Jaguar calculation. Using symmetry constrains the calculation to keep the starting structure symmetry and also the wave function initial guess symmetry. If the starting structure or the initial guess wave function have a different symmetry from the lowest energy structure you are looking for then your calculation may end up in an excited state or the wrong optimal structure. Removing symmetry will remove those constraints but at the cost of an increased computational time.

Keywords: Jaguar, wrong energy, wrong structure, symmetry, excited state

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