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 | |
Publication status | Published - 2002 |