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Determination of spin-orbit coupling contributions in the framework of density functional theory

✍ Scribed by Sandro Chiodo; Nino Russo

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
202 KB
Volume
29
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

We present a noniterative method to calculate spin‐orbit coupling by means of a theoretical approach that provides the use of the full Breit–Pauli operator. This method was applied to compute one and two‐electron spin‐orbit coupling contributions between singlet and triplet, and doublet and doublet states, respectively. These states have been represented by monodeterminantal wave functions and optimized using the PW91 gradient‐corrected exchange‐correlation functional and the hybrid B3LYP one. They have been supplied by the conventional density functional theory packages, and thus coupled by our spin‐orbit coupling code. Different size basis sets have been employed and the obtained results have been compared with the corresponding ones provided by some of the already existing methods and with the experimental data. They have been found to be in good quantitative agreement. © 2007 Wiley Periodicals, Inc. J Comput Chem 2008

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