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Article ID: 1610 - Last Modified:

Which basis set should I use for my Jaguar calculation?

Here are some recommendations for the basis sets to use in various situations:

  • For ground state geometries, use 6-31G** (the default) or LACVP** (when metals are present).
  • Accurate single point energies, use cc-pVTZ(-f) or 6-311G-3df-3pd.
  • For anions, excited states, intermolecular binding energies, polarizabilities, transition state geometries, or any other situation in which the electron density is likely to extend unusually far from the nuclei, include diffuse functions in whatever basis set you choose.
  • For atomic ESP charges on large systems, use 3-21G to save time.
  • For studying convergence with respect to basis set size, use the series cc-pVDZ, cc-pVTZ, cc-pVQZ(-g). You can include diffuse functions with each of these basis sets if desired.

In most situations, the small basis sets STO-3G, 3-21G, and 4-31G should be avoided.

Keywords: quantum mechanics, QM

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