General constraints for invariance of magnetic properties in a gauge transformation are analyzed. Sum rules relative to the transformation from Coulomb to Landau gauges are examined in particular. Numerical tests for hydrogen fluoride, water, ammonia, and methane molecule have been carried out in large basis set calculations, using random-phase approximation. The conditions for invariance are severe conditions for accuracy of variational molecular wave functions.
Conditions for invariance of molecular magnetic properties in Landau gauge transformations / Lazzeretti, Paolo; M., Malagoli; R., Zanasi; M. C., Caputo; M. B., Ferraro. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 103:(1995), pp. 1852-1852.
Conditions for invariance of molecular magnetic properties in Landau gauge transformations
LAZZERETTI, Paolo;
1995
Abstract
General constraints for invariance of magnetic properties in a gauge transformation are analyzed. Sum rules relative to the transformation from Coulomb to Landau gauges are examined in particular. Numerical tests for hydrogen fluoride, water, ammonia, and methane molecule have been carried out in large basis set calculations, using random-phase approximation. The conditions for invariance are severe conditions for accuracy of variational molecular wave functions.
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