A comparison is made of various ab initio methods, including density functional methods for the 2A and 2E states of VC. The calculations confirm that the ground state of VC is the 2A state. A 2II state is not well described by a single configuration. The bond length in the 2/% state is 1.65 ~,, the
β¦ LIBER β¦
An ab initio study of TiC: A comparison of different levels of theory including density functional methods
β Scribed by Hack, Michael D.; Maclagan, Robert G. A. R.; Scuseria, Gustavo E.; Gordon, Mark S.
- Book ID
- 120192164
- Publisher
- American Institute of Physics
- Year
- 1996
- Tongue
- English
- Weight
- 339 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.471381
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