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Accurate Nonlinear Optical Properties for Small Molecules

Methods and results
  • Ove Christiansen
  • Sonia Coriani
  • Jürgen Gauss
  • Christof Hättig
  • Poul JØrgensen
  • Filip Pawłowski
  • Antonio Rizzo
Part of the Challenges and Advances in Computational Chemistry and Physics book series (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

Keywords

coupled cluster CCSD CC3 response theory quasi-energy Lagrangian time-dependent perturbation theory frequency-dependent properties hyperpolarizabilities basis set convergence magnetic optical rotation magnetic circular dichroism Verdet constant Faraday effect Buckingham effect Cotton–Mouton effect Jones birefringence magneto-electric birefringence 

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Copyright information

© Springer 2006

Authors and Affiliations

  • Ove Christiansen
    • 1
  • Sonia Coriani
    • 2
  • Jürgen Gauss
    • 3
  • Christof Hättig
    • 4
  • Poul JØrgensen
    • 1
  • Filip Pawłowski
    • 5
  • Antonio Rizzo
    • 6
  1. 1.Department of ChemistryUniversity of ÅrhusLangelandsgade 140Denmark
  2. 2.Dipartimento di Scienze ChimicheUniversitá degli Studi di TriesteVia L. Giorgieri 1Italy
  3. 3.Institut für Physikalische ChemieUniversität MainzGermany
  4. 4.Forschungszentrum KarlsruheInstitute of NanotechnologyGermany
  5. 5.Department of ChemistryUniversity of OsloBlindernNorway
  6. 6.Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle RicercheArea della Ricerca, via G. Moruzzi 1Italy

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