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

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

Publication date

January 2002

DOI

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

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

Abstract

Extracted data

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

Abstract

Extracted data

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