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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).


Calculation of Magnetizability Tensor and Rotational g-Tensor

Recommendations for the Calculation of Magnetizabilities

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Page last modified on January 15, 2009, at 08:31 PM
CFOUR is partially supported by the U.S. National Science Foundation.