Electronic g-tensors: .G-TENSOR

Calculation of the electronic g-tensor:

.G-TENSOR
Initializes input block for g-tensor related options

The default is to calculate all contributions. The following options selects individual contributions

.RMC Relativistic mass correction

.OZSO1 Second-order (paramagnetic) orbital-Zeeman + 1-electron spin-orbit contributions

.OZSO2 Second-order (paramagnetic) orbital-Zeeman + 2-electron spin-orbit contributions

.GC1 1-electron gauge correction (diamagnetic) contributions

.GC2 2-electron gauge correction (diamagnetic) contributions

.ECC Choose electron center of charge (ECC) as gauge origin.

The following are utility options for modifying the default calculational procedure.

.ADD-SO Adds the 1- and 2-electron spin-orbit operators. This option may be used when one is not interested in the individual 1- and 2-electron contribution to the paramagnetic g-tensor, since it reduces the number of response equations to be solved.

.MEAN-FIELD Uses the approximate atomic mean field (AMFI) spin-orbit operator for evaluating the paramagnetic contributions.

.SCALED Uses the approximate 1-electron spin-orbit operator with scaled nuclear charges taken from Ref. [172] for evaluating the paramagnetic contributions.

.ZERO READ(LUCMD,'(A80)')G_LINE
This option is mainly for linear molecules in a $\Sigma$ state. Specifying e.g. "ZZ" on the input line instructs the program to skip the calculation of the paramagnetic contribution to $g_{zz}$.