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

Jochen Autschbach; Tom Ziegler; Stan J.A. Van Gisbergen; Evert Jan Baerends

doi:10.1063/1.1436466

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

Jochen Autschbach
, Tom Ziegler
, Stan J.A. Van Gisbergen
, Evert Jan Baerends

Chemistry

University of Calgary
Vrije Universiteit Amsterdam

Research output: Contribution to journal › Article › peer-review

433 Scopus citations

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
Number of pages	11
Journal	Journal of Chemical Physics
Volume	116
Issue number	16
DOIs	https://doi.org/10.1063/1.1436466
State	Published - Apr 22 2002

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10.1063/1.1436466

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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.",

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AU - Baerends, Evert Jan

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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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