Research Article
The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation
Table 6
Basis set effects for the nanotubes
and
.
| | State | STO-3G | VDZ | | CAS-CI | NEVPT2 | CAS-CI | NEVPT2 |
| | | 2 ⋅ | −2.4 | 4 ⋅ | −3.3 | | 0.0 | 0.0 | 0.00 | 0.00 | | 511.9 | 165.1 | 428.1 | −11.7 |
| | | 3 ⋅ | −3.7 | −1 ⋅ | −3.8 | | 0.0 | 0.0 | 0.0 | 0.0 | | 535.9 | 169.3 | 452.3 | −2.0 |
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