## 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
✦ LIBER ✦
Simulating Water with the Self-Consistent-Charge Density Functional Tight Binding Method: From Molecular Clusters to the Liquid State †
✍ Scribed by Hu, Hao; Lu, Zhenyu; Elstner, Marcus; Hermans, Jan; Yang, Weitao
- Book ID
- 125950911
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 411 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1089-5639
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## Abstract Parameters for the zinc ion have been developed in the self‐consistent charge density functional tight‐binding (SCC‐DFTB) framework. The approach was tested against B3LYP calculations for a range of systems, including small molecules that contain the typical coordination environment of