Which density functional should I use for my Jaguar calculation?

In many cases, the default density functional, B3LYP, should be sufficient. Common situations for which the choice of some other functional might be necessary include the following:

• For non-covalent interactions, use M06-2X.
• If the system contains metal atoms, use M06.
• For hydrogen bonds, use X3LYP
• For electronic excitation energies, use M06-HF
• For transition state geometries, conformational energies, intermolecular binding energies, use M06-2X or B97-D; or M06 if transition metals are present.

In most situations, LDA functionals (such as Xalpha or SVWN) should be avoided.

DFT methods like PBE and B97-D are actually faster than Hartree-Fock for energies and gradients, so if saving time is essential, use one of these functionals. But for second derivative properties like vibrational frequencies, HF is faster than these DFT methods.

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