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Published in:
2006 | OriginalPaper | Chapter
Accurate Nonlinear Optical Properties for Small Molecules
Methods and results
Authors : Ove Christiansen, Sonia Coriani, Jürgen Gauss, Christof Hättig, Poul JØrgensen, Filip Pawłowski, Antonio Rizzo
Published in: Non-Linear Optical Properties of Matter
Publisher: Springer Netherlands
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During the last decade it became possible to calculate by quantum chemical
ab initio
methods not only static but also frequency-dependent properties with high accuracy. Today, the most important tools for such calculations are coupled cluster response methods in combination with systematic hierarchies of correlation consistent basis sets. Coupled cluster response methods combine a computationally efficient treatment of electron correlation with a qualitatively correct pole structure and frequency dispersion of the response functions. Both are improved systematically within a hierarchy of coupled cluster models. The present contribution reviews recent advances in the highly accurate calculation of frequency-dependent properties of atoms and small molecules, electronic structure methods, basis set convergence and extrapolation techniques. Reported applications include first and second hyperpolarizabilities, Faraday, Buckingham and Cotton–Mouton effects as well as Jones and magneto-electric birefringence