The calculation of the rotational g tensor is invoked through the keyword .MOLGFA in the **PROPERTIES input module. Thus a complete input file for the calculation of the molecular g tensor is:
**DALTON INPUT .RUN PROPERTIES **WAVE FUNCTIONS .HF **PROPERTIES .MOLGFA *END OF INPUT
The molecular g tensor consists of two terms: a nuclear term and a
term which may be interpreted as one definition of a paramagnetic part
of the magnetizability tensor as
described in [44].
By default the center of mass is chosen as
rotational origin
origin, as this corresponds to the point about which the molecule
rotates. The use of rotational London atomic
orbitals can be turned off through
the keyword .NOLOND.
The basis set requirements for the rotational g tensors are more or
less equivalent with the ones for the molecular magnetizability,
that is, the augmented cc-pVDZ of Dunning and
Woon [35, 37], available from the basis set library
as aug-cc-pVDZ.
If more close control of the different parts of the calculation of the rotational g tensor is wanted we refer the reader to the section describing the options available. For the calculation of the molecular g tensor, these are the same as listed above for magnetizability calculations.