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  Analytical Gradients for Density Functional Calculations with Approximate Spin Projection

Saito, T., & Thiel, W. (2012). Analytical Gradients for Density Functional Calculations with Approximate Spin Projection. The Journal of Physical Chemistry A, 116(40), 10864-10869. doi:10.1021/jp308916s.

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Saito, Toru1, Autor           
Thiel, Walter1, Autor           
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              

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 Zusammenfassung: We have derived and implemented analytical gradients for broken-symmetry unrestricted density functional calculations (BS-UDFT) with removal of spin contamination by Yamaguchi’s approximate spin projection method. Geometry optimizations with these analytical gradients (AGAP-opt) yield results consistent with those obtained with the previously available numerical gradients (NAP-opt). The AGAP-opt approach is found to be more precise, efficient, and robust than NAP-opt. It allows full geometry optimizations for large open-shell systems. We report results for three types of organic diradicals and for a binuclear vanadium(II) complex to demonstrate the merits of removing the spin contamination effects during geometry optimization (AGAP-opt vs BS-UDFT) and to illustrate the superior performance of the analytical gradients (AGAP-opt vs NAP-opt). The results for the vanadium(II) complex indicate that the AGAP-opt method is capable of handling pronounced spin contamination effects in large binuclear transition metal complexes with two magnetic centers.

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 Datum: 2012-11-08
 Publikationsstatus: Erschienen
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 Identifikatoren: DOI: 10.1021/jp308916s
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Titel: The Journal of Physical Chemistry A
  Andere : J. Phys. Chem. A
Genre der Quelle: Zeitschrift
 Urheber:
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Ort, Verlag, Ausgabe: -
Seiten: - Band / Heft: 116 (40) Artikelnummer: - Start- / Endseite: 10864 - 10869 Identifikator: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4
DOI: 10.1021/jp308916s