The theory for the calculation of magnetisabilities using current density functional theory, which follows from the original theory of Vignale, Rasolt and Geldart, has been implemented. We present an initial application of this theory to the set of small molecules HZ, HF, Nz. CO, H20, and NH3.
The use of the hybrid density functional theory (DFT) approach for calculation of vibrational spectra: nitromethane
β Scribed by I. V. Tokmakov; V. A. Shlyapochnikov
- Publisher
- Springer
- Year
- 1997
- Tongue
- English
- Weight
- 367 KB
- Volume
- 46
- Category
- Article
- ISSN
- 1573-9171
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