| List of examples. To view details for each example, follow a link to its name | ||||
|---|---|---|---|---|
| Name | Molecule | Basis | Structure | Møller-Plesset perturbation series |
| o1 | Ne | cc-pVDZ | 2 -6 8 -128.869 + 0.185524 z + 0.002358 z + ... - 3. 10 z | |
| o2 | Ne | cc-pVTZ-(f) | 2 -6 14 -129.022 + 0.240879 z - 0.001007 z + ... - 6. 10 z | |
| o3 | F- | cc-pVTZ-(f) | 2 -6 12 -99.926 + 0.2476 z - 0.004645 z + ... - 2. 10 z | |
| o4 | HF | cc-pVTZ-(f/d) | 2 14 -100.569 + 0.248946 z - 0.00149 z + ... - 0.000028 z | |
| o5 | H2O | cc-pVDZ(+) | 2 30 -76.4789 + 0.208023 z + 0.004839 z + ... - 0.000157 z | |
| o6 | CH2 | aug-cc-pVDZ | theta=104.5`256 | 2 32 -39.1806 + 0.115682 z + 0.021138 z + ... + 0. z |
| o7 | CH2 | cc-pVTZ-(f/d) | theta=104.5`256 | 2 -6 32 -39.2083 + 0.126792 z + 0.019942 z + ... + 1. 10 z |
| o8 | C2 | cc-pVDZ(+) | 2 24 -76.0725 + 0.31151 z - 0.032487 z + ... - 0.001578 z | |
| o9 | N2 | cc-pVDZ | 2 -6 14 -109.599 + 0.305288 z - 0.00404 z + ... + 3. 10 z | |
Designed by A. Sergeev.