Large CAS SCF/multireference configuration interaction (MRCI) and modified coupled pair functional (MCPF) calculations are carried out for the "A and 'A states of FeH using very large Gaussian basis sets. At the MCPF level, 3s and 3p correlation preferentially lowers the 'A state by 0.10 eV. Adding
Theoretical evidence supporting the 4Δ ground-state assignment for FeH
✍ Scribed by Stephen P. Walch
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 316 KB
- Volume
- 105
- Category
- Article
- ISSN
- 0009-2614
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