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Calculation of magnetic response properties using a continuous set of gauge transformations

✍ Scribed by Todd A. Keith; Richard F.W. Bader

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
828 KB
Volume
210
Category
Article
ISSN
0009-2614

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✦ Synopsis

A new method is described for the calculation of the magnetic susceptibility and nuclear magnetic shielding tensors using a separate gauge origin for each point in space to calculate the magnetically induced current. The method yields accurate threedimensional induced molecular current distributions and correspondingly accurate values for the magnetic response properties. The method is easily implemented within existing coupled-perturbed Hartree-Fock programs.

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