Recent Changes - Search:

edit SideBar

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

Edit - History - Print - Recent Changes - Search
Page last modified on January 15, 2009, at 09:31 PM
This page has been visited 4 times since December 2010.
CFOUR is partially supported by the U.S. National Science Foundation.