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Looking at Self-Consistent-Charge Density Functional Tight Binding from a Semiempirical Perspective †

✍ Scribed by Otte, Nikolaj; Scholten, Mirjam; Thiel, Walter

Book ID: 118739256
Publisher: American Chemical Society
Year: 2007
Tongue: English
Weight: 72 KB
Volume: 111
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp0700130

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## Abstract We present a detailed study of harmonic vibrational frequencies obtained with the self‐consistent charge density functional tight‐binding (SCC‐DFTB) method. Our testing set comprises 66 molecules and 1304 distinct vibrational modes. Harmonic vibrational frequencies are computed using an