Accurate Nonlinear Optical Properties For Small Molecules - Methods And Results

Ove Christiansen
Department of Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark
Sonia Coriani
Dipartimento di Scienze Chimiche, Universita degli Studi di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy
Jürgen Gauss
Institut für Physikalische Chemie, Universität Mainz, D-5509 Mainz, Germany
Christof Hättig
Forschungszentrum Karlsruhe, Institute of Nanotechnology, P.O. Box 3640,D-76021 Karlsruhe, Germany
Poul Jørgensen
Department of Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark
Filip Pawlowski
Department of Chemistry, Unversity of Oslo, P. O. Box 1033 Blindern, N-0315 Oslo, Norway
Antonio Rizzo
Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Area della Ricerca, via G. Moruzzi 1, loc. S. Cataldo, I-56124 Pisa, Italy

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.

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