Basis Sets

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The DIRAC distribution shares a large library of standard non-relativistic and scalar-relativistic basis sets with the Dalton program.

These basis sets are not all suitable for relativistic calculations, especially not for the heavier elements. These basis sets can be found in the directory basis_dalton of the DIRAC distribution.

Basis sets developed for full relativistic calculations (including spin-orbit coupling) can be found in the directory basis.

In general, for 4s, 4p, and heavier atoms we recommend to use the basis sets being developed by Ken Dyall.

See the Dyall basis set repository for the latest updates by Ken Dyall and the appropriate basis set references.

As Ken Dyall extends the archive actively, the latest of these basis sets may not be available in the basis directory of your DIRAC distribution.