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Article ID: 1061 - Last Modified:

Can I do excited state calculations with Jaguar?

Yes. You can calculate multiple excited states that are single excitations with respect to a closed-shell reference state with the TDDFT (or TDHF) method, both singlet and triplet states. You can also use this method with an open-shell reference, but the states generated may be of mixed spin.

From the 2015-4 release, you can use this method to calculate excited states with the inclusion of spin-orbit coupling via the ZORA method, and you can optimize the geometry of the first excited singlet state.

You can study other kinds of excited state using the following methods:

  • If the excited state differs from the ground state in spin multiplicity, then simply specifying the desired multiplicity (multip keyword in the input file) returns the lowest-energy state of that multiplicity.
  • If the molecule has symmetry and you want to examine excited states that are distinct by symmetry, you can do that by swapping orbitals in the initial guess. You can do this either by editing an input file that already contains a guess section and swapping the orbitals by hand, or by using the orbman section (see the Jaguar User Manual). If the orbitals that you swap are of different symmetries, add ipopsym=1 to the gen section to keep the orbitals from switching back again. When you swap orbitals in the guess section, it is not necessary to renumber them or to specify occupancies. Jaguar occupies the orbitals in the order in which they are read.

Related Articles:

#1079: How do I treat open-shell singlets (diradicals) in Jaguar?

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