Circular dichroism of helical structures using semiempirical methods.

@article{Botek2007CircularDO,
  title={Circular dichroism of helical structures using semiempirical methods.},
  author={Edith Botek and Beno{\^i}t Champagne},
  journal={The Journal of chemical physics},
  year={2007},
  volume={127 20},
  pages={204101}
}
A general semiempirical scheme has been elaborated to simulate circular dichroism (CD) spectra of supramolecular systems. This approach adopts the analytical method of Beck and Hohlneicher [Theor. Chem. Acc. 101, 297 (1999).] to evaluate the one- and two-center integrals over Slater atomic orbitals. The performance of the method, employing INDO/S and CNDO/S… CONTINUE READING