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Article ID: 1612 - Last Modified:

What do I do if the basis set I chose does not exist for some atoms in my system?

There are several alternatives you can use to find an appropriate basis set:

  • Use the basis set tables in the Jaguar User Manual (Tables 3.1 and 3.2) and select a basis that covers all the atoms in your system.
  • Use a mixed basis set: assign different basis sets to different types of atoms. See section 8.8.1 of the Jaguar User Manual for an example of using a mixed basis set.
  • Use your own (external) basis set. See Section 9.1 of the Jaguar User Manual for detailed information.

Keywords: Jaguar

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#1610: Which basis set should I use for my Jaguar calculation?

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