Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 123, Issue 11, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2032428
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We report the implementation of a method for the calculation of optical rotation. This method is based on the time-dependent density-functional theory and utilizes time-periodic magnetic-field-dependent basis functions. The calculations are based on a density fit. It is demonstrated that additional terms in the analytical expression appearing from derivatives of the approximated Coulomb potential are necessary to provide the gauge-origin independence of the results within a given numerical accuracy. Contributions from these terms also restore the symmetry between the electric and magnetic perturbations in the optical rotation tensor. (c) 2005 American Institute of Physics.
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