Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

J. Autschbach; T. Ziegler; S.J.A. van Gisbergen; E.J. Baerends

doi:10.1063/1.1436466

Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

J. Autschbach
, T. Ziegler
, S.J.A. van Gisbergen
, E.J. Baerends

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Abstract

A method in the response module of the ADF program that makes it possible to calculate the rotary lengths for electronic excitations based on TD-DFT is implemented. The application to the simulation of CD spectra of oxirane-, chloro-aziridine-, and cyclohexane derivatives as well as penta- and hexahelicene demonstrates that very good agreement with the results of other TD-DFT implementations is obtained. The agreement with experimental spectra is generally reasonable.

Original language	English
Pages (from-to)	6930-6940
Journal	Journal of Chemical Physics
Volume	116
Issue number	16
DOIs	https://doi.org/10.1063/1.1436466
Publication status	Published - 2002

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AU - Baerends, E.J.

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AB - A method in the response module of the ADF program that makes it possible to calculate the rotary lengths for electronic excitations based on TD-DFT is implemented. The application to the simulation of CD spectra of oxirane-, chloro-aziridine-, and cyclohexane derivatives as well as penta- and hexahelicene demonstrates that very good agreement with the results of other TD-DFT implementations is obtained. The agreement with experimental spectra is generally reasonable.

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Chiroptical properties from time-dependent density functional theory. I. Circular dichroism spectra of organic molecules

Abstract

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