Computing chiroptical properties with first-principles theoretical methods: background and illustrative examples

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.