Computation of Optical Rotation using Time-Dependent Density Functional Theory

Author: Autschbach, J.¹

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 131-150(20)

Publisher: VSP, an imprint of Brill

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Abstract:

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.

Keywords: TIME-DEPENDENT DENSITY FUNCTIONAL THEORY; OPTICAL ROTATION; OPTICAL ROTATORY DISPERSION; MOLECULAR RESPONSE PROPERTIES; DYNAMIC RESPONSE; DOUBLE PERTURBATION THEORY; CHIRALITY; ABSOLUTE CONFIGURATION

Document Type: Research article

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

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