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Computation of Optical Rotation using Time–Dependent Density Functional Theory

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A short overview of the time–dependent density–functional theory (TD–DFT) based formalism to compute the optical rotation of chiral molecules is given. Some computational data obtained with a new TD–DFT linear response implementation in the NWChem program package are reported. A selection of available computational studies is reviewed where TD–DFT methods were used for the computation of optical rotation and optical rotatory dispersion of molecules.

Affiliations: 1: Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, NY 14260-3000, USA

10.1163/157404007782913327
/content/journals/10.1163/157404007782913327
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/content/journals/10.1163/157404007782913327
2007-11-01
2016-12-07

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