Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)

Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2002, Vol.4 (1), p.11-15
Hauptverfasser: Farkas, Ödön, Schlegel, H. Bernhard
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container_title Physical chemistry chemical physics : PCCP
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creator Farkas, Ödön
Schlegel, H. Bernhard
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doi_str_mv 10.1039/B108658H
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title Methods for optimizing large molecules. Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)
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