Table 2 Separated-atom behavior of the basis states.
Basis functions | Separated-atom limit | Energy (a.u.) calculated at R = 50 a.u. | Energy (a.u.) from Ref. [8] |
|---|---|---|---|
φ 1 | {1s A (1)1s B (2)} | -3.98000 | -3.97963 |
φ 2 | [1s A (1)1s A (2) + 1s B (1)1s B (2)] | -2.85176 | -2.90335 |
φ 3 | {1s B (1)2p+A(2)} - {1s A (1)2p+B(2)} | -2.47999 | -2.47978 |
φ 4 | {1s A (1)2p+A(2)} - {1s B (1)2p+B(2)} | -2.12229 | -2.12363 |
φ 5 | {1s A (1)2s B (2)} + {1s B (1)2s A (2)} | -2.47442 | -2.47978 |
φ 6 | {1s A (1)2s A (2)} + {1s B (1)2s B (2)} | -2.14028 | -2.14576 |
φ 7 | {1s B (1)2p0A(2)} - {1s A (1)2p0B(2)} | -2.48001 | -2.47978 |
φ 8 | {1s A (1)2p0A(2)} - {1s B (1)2p0B(2)} | -2.12226 | -2.12363 |
φ 9 | {1s B (1)3s A (2)} + {1s A (1)3s B (2)} | -2.19596 | -2.20201 |
φ 10 | {1s A (1)3s A (2)} + {1s B (1)3s B (2)} | -2.06322 | -2.06109 |
φ 11 | {1s B (1)3p0A(2)} - {1s A (1)3p0B(2)} | -2.20189 | -2.20201 |
φ 12 | {1s A (1)3p0A(2)} - {1s B (1)3p0B(2)} | -2.05084 | -2.05495 |
φ 13 | {1s B (1)3p+A(2)} - {1s A (1)3p+B(2)} | -2.20140 | -2.20201 |
φ 14 | {1s A (1)3p+A(2)} - {1s B (1)3p+B(2)} | -2.05377 | -2.05495 |
φ 15 | {1s A (1)1s+A(2)} - {1s B (1)1s B (2)} | -2.85161 | -2.90335 |
φ 16 | {1s A (1)2p+B(2)} + {1s B (1)2p+A(2)} | -2.47999 | -2.47978 |
φ 17 | {1s A (1)2p+A(2)} + {1s B (1)2p+B(2)} | -2.12229 | -2.12363 |
φ 18 | {1s B (1)2s A (2)} - {1s A (1)2s B (2)} | -2.47452 | -2.47978 |
φ 19 | {1s A (1)2s A (2)} - {1s B (1)2p B (2)} | -2.14051 | -2.14576 |
φ 20 | {1s A (1)2p0B(2)} + {1s B (1)2p0A(2)} | -2.47989 | -2.47978 |
φ 21 | {1s A (1)2p0A(2)} + {1s B (1)2p0B(2)} | -2.12214 | -2.12363 |
φ 22 | {1s B (1)3s A (2)} - {1s A (1)3s B (2)} | -2.19609 | -2.20201 |
φ 23 | {1s A (1)3s A (2)} - {1s B (1)3s B (2)} | -2.06317 | -2.06109 |
φ 24 | {1s B (1)3p0A(2)} + {1s A (1)3p0B(2)} | -2.20195 | -2.20201 |
φ 25 | {1s A (1)3p0A(2)} + {1s B (1)3p0B(2)} | -2.05078 | -2.05495 |
φ 26 | {1s B (1)3p+A(2)} + {1s A (1)3p+B(2)} | -2.20140 | -2.20201 |
φ 27 | {1s A (1)3p+A(2)} + {1s B (1)3p+B(2)} | -2.05382 | -2.05495 |