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Keywords:

  • Quantum theory;
  • density functional theory (DFT);
  • time-dependent DFT;
  • response theory;
  • excitation spectra;
  • circular dichroism;
  • optical rotation;
  • optical rotatory dispersion;
  • vibrational optical activity;
  • vibrational circular dichroism;
  • Raman optical activity

Abstract

This “tutorial style” review outlines the theoretical foundation for computations of chiroptical properties for optically active molecules. The formalism covers electronic and vibrational CD, optical rotation, and Raman optical activity. The focus is on first-principles methods. A dedicated section highlights the strengths and weaknesses of currently popular time-dependent density functional methods. The article also contains a section with input examples and results for a small molecule (trans-2,3-dimethyloxirane). Several representative applications of computational methods roughly from 2001 to mid-2009 are reviewed in detail. Chirality 21:E116–E152, 2009. © 2009 Wiley-Liss, Inc.