Determination of spin-orbit coupling contributions in the framework of density functional theory
(c) 2007 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 29(2008), 6 vom: 30. Apr., Seite 912-20 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2008
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article |
| Zusammenfassung: | (c) 2007 Wiley Periodicals, Inc. 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 |
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| Beschreibung: | Date Completed 15.04.2008 Date Revised 24.03.2008 published: Print Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |