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Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

✍ Scribed by Kalinowski, Jaroslaw A.; Lesyng, Bogdan; Thompson, Jason D.; Cramer, Christopher J.; Truhlar, Donald G.


Book ID
127051864
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
57 KB
Volume
108
Category
Article
ISSN
1089-5639

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πŸ“œ SIMILAR VOLUMES


Systematic study of vibrational frequenc
✍ Henryk A. Witek; Keiji Morokuma πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 227 KB πŸ‘ 1 views

## 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