Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule

A method to calculate the circular dichroism (CD) spectra of macromolecules has been developed, The intermediate neglect of differential overlap technique for spectroscopy (INDO/S) semiempirical Hamiltonian and the full multipole expansion is adopted, The method has been employed to calculate the CD spectra of pentahelicene, and excellent agreement with the experimental result is obtained. Combined with the localized-density-matrix (LDM) method, the new method can be employed to calculate the CD spectra of large molecules. (C) 2003 Elsevier Science B.V. All rights reserved.