Run Molpro quantum chemistry package Run Molpro quantum chemistry package| Pre-calculatied examples | |||
|---|---|---|---|
| Molecule | Geometry | Basis | Method |
| C2 | r=1.2727322 ang | cc-pVDZ | HF |
| N2 | r=1.12012918 ang | cc-pVDZ | HF |
| Ne | aug-cc-pVDZ | HF, MP4, FCI | |
| Ar | aug-cc-pVDZ | HF | |
| BH | r=1.2332188 ang | aug-cc-pVQZ | HF |
| CH2 | r=2.109997 theta=102.400167 | aug-cc-pVDZ | HF, MP4, FCI |
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