## Abstract We present a detailed study of harmonic vibrational frequencies obtained with the selfโconsistent charge density functional tightโbinding (SCCโDFTB) method. Our testing set comprises 66 molecules and 1304 distinct vibrational modes. Harmonic vibrational frequencies are computed using an
โฆ LIBER โฆ
Modeling vibrational spectra using the self-consistent charge density-functional tight-binding method. I. Raman spectra
โ Scribed by Witek, Henryk A.; Morokuma, Keiji; Stradomska, Anna
- Book ID
- 120443201
- Publisher
- American Institute of Physics
- Year
- 2004
- Tongue
- English
- Weight
- 424 KB
- Volume
- 121
- Category
- Article
- ISSN
- 0021-9606
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