Knowledge Base

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

Back to Search Results

Was this information helpful?

What can we do to improve this information?

To ask a question or get help, please submit a support ticket or email us at
Knowledge Base Search

Type the words or phrases on which you would like to search, or click here to view a list of all
Knowledge Base articles