The performance of effective core potentials adjusted at the Hartree-Fock level but applied in density functional calculations has been tested in a set of calculations using various basis sets and/or core potentials. Test molecules have been the first-row transition-metal carbonyls Cr(CO),, Fe(CO),,
β¦ LIBER β¦
Calculations of the Auger transition rates in molecules. I. Effect of the nonspherical potential: Application to CH4
β Scribed by M. Higashi; E. Hiroike; T. Nakajima
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 494 KB
- Volume
- 68
- Category
- Article
- ISSN
- 0301-0104
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