Precise ab initio calculations of the 3d transition-metal clusters: Sc2
The ground 5Σu− state of Sc2 was studied by the valence multireference configuration interaction method with single and double excitations plus Davidson correction (MRCISD(+Q)) at the complete basis set limit. The calculations were made under C2v symmetry restrictions, which allowed us to obtain at...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2011-06-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/1.3584201 |