On partitioning the overlap charge density in self-consistent charge molecular-orbital calculations
β Scribed by Ian H. Hillier; John F. Wyatt
- Publisher
- John Wiley and Sons
- Year
- 1969
- Tongue
- English
- Weight
- 248 KB
- Volume
- 3
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
## Abstract We present a detailed study of harmonic vibrational frequencies obtained with the selfβconsistent charge density functional tightβbinding (SCCβDFTB) method. Our testing set comprises 66 molecules and 1304 distinct vibrational modes. Harmonic vibrational frequencies are computed using an
The results of some molecular-orbital caIculations on some transition-metal complexes according to a nove1 allvalence electron method are summarized. A comparison is made between the CalcuIated and experimental chargetransfer spectra. In addition, attention is drawn to the remarkable sequence of the