Research Article
The Electronic Structure of Short Carbon Nanotubes: The Effects of Correlation
Table 7
Basis set effects for the nanotubes
and
.
| | State | STO-3G | VDZ | | CAS-CI | NEVPT2 | CAS-CI | NEVPT2 |
| | | −0.9 | −9.7 | −0.1 | −6.0 | | −0.6 | −6.5 | −4 ⋅ | −4.0 | | 0.0 | 0.0 | 0.0 | 0.0 | | 396.9 | −4.5 | 299.8 | −68.4 | | 198.5 | 0.6 | 149.9 | −33.4 | | 199.4 | 1.3 | 145.0 | −33.5 | | 398.8 | 1.7 | 299.9 | −66.9 | | 569.3 | 45.9 | 453.7 | −58.6 |
| | | −0.2 | −4.5 | −1 ⋅ | −3.1 | | −0.1 | −3.0 | −7 ⋅ | −2.0 | | 0.0 | 0.0 | 0.0 | 0.0 | | 199.4 | 2.0 | 150.1 | −32.9 | | 398.7 | 2.2 | 300.2 | −66.8 | | 199.2 | 2.2 | 150.1 | −32.8 | | 398.4 | 3.6 | 300.2 | −66.9 | | 599.0 | 90.3 | 447.1 | −45.0 |
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