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Accurate Nonlinear Optical Properties for Small Molecules

Methods and results

  • Chapter
Non-Linear Optical Properties of Matter

Part of the book series: Challenges and Advances in Computational Chemistry and Physics ((COCH,volume 1))

Abstract

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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Authors and Affiliations

  1. Department of Chemistry, University of Århus, Langelandsgade 140, DK-8000 Århus C, Denmark

    Ove Christiansen & Poul JØrgensen

  2. Dipartimento di Scienze Chimiche, Universitá degli Studi di Trieste, Via L. Giorgieri 1, I-34127 Trieste, Italy

    Sonia Coriani

  3. Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany

    Jürgen Gauss

  4. Forschungszentrum Karlsruhe, Institute of Nanotechnology, P.O. Box 3640, D-76021 Karlsruhe, Germany

    Christof Hättig

  5. Department of Chemistry, University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo, Norway

    Filip Pawłowski

  6. 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

    Antonio Rizzo

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  1. Ove Christiansen
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  2. Sonia Coriani
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  3. Jürgen Gauss
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  4. Christof Hättig
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  5. Poul JØrgensen
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  6. Filip Pawłowski
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  7. Antonio Rizzo
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Editor information

Editors and Affiliations

  1. National Hellenic Research Foundation, Greece

    Manthos G. Papadopoulos

  2. Nicolaus Copernicus University, Poland

    Andrzej J. Sadlej

  3. Jackson State University, USA

    Jerzy Leszczynski

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Christiansen, O. et al. (2006). Accurate Nonlinear Optical Properties for Small Molecules. In: Papadopoulos, M.G., Sadlej, A.J., Leszczynski, J. (eds) Non-Linear Optical Properties of Matter. Challenges and Advances in Computational Chemistry and Physics, vol 1. Springer, Dordrecht. https://doi.org/10.1007/1-4020-4850-5_2

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