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Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas-Kroll, and Dirac-Hartree-Fock response theory
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Computational Physics .
Theoretical Chemistry, Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
Department of Chemistry, University of Southern Denmark, DK-5230 Odense M, Denmark.
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2002 (English)In: Journal of Chemical Physics, ISSN 0021-9606, Vol. 116, no 16, 6914-6923 p.Article in journal (Refereed) Published
Abstract [en]

A systematic investigation of a hierarchy of methods for including relativistic effects in the calculation of linear and nonlinear optical properties was carried out. The simple ECP method and the more involved spin-averaged Douglas-Kroll approximation were compared to benchmark results obtained with the time-dependent Dirac-Hartree-Fock method. It was found that in many cases, the performance of the ECP method exceeds its rank.

Place, publisher, year, edition, pages
2002. Vol. 116, no 16, 6914-6923 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-47035DOI: 10.1063/1.1463437OAI: diva2:267931
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2011-01-13

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Norman, Patrick
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