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 languageEnglish
Pages (from-to)6930-6940
JournalJournal of Chemical Physics
Volume116
Issue number16
DOIs
Publication statusPublished - 2002

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