Manual:Basis:MOL

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DIRAC Molecule File Structure

In this section we provide more information about the MOLECULE format as is used in Dirac. This file is divided in sections, with the following being mandatory:

• Title and symmetry
• Atomic coordinates
• Large component basis set

It is possible to define explicitly the small component basis set to be use with an additional section:

• Small component basis set

but this is however not generally advised, given that the small component basis set is more conveniently generated via the kinetic balance procedure.

In the development version(s) of DIRAC it is also possible to define the so-called fit sets via an additional section:

• Fitting basis set