• View
• Edit
• History
• Print

Calculation Of Magnetizabilities And Rotational G-tensors

Calculation of the magnetizability tensor as well as the rotational g-tensor is requested via

PROP=MAGNETIC (will be only available with the next release)

using gauge-including atomic orbitals (GIAOs).

Calculations are currently only possible at the HF-SCF level for closed-shell molecules (will be only available with the next release).

Examples

Calculation of Magnetizability Tensor and Rotational g-Tensor

Recommendations for the Calculation of Magnetizabilities