ORCA: add CASSCF relaxed scan #211
Merged
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From cclib/cclib#1577
Also adds, for each ORCA program version, CASSCF calculations with and without symmetry on the beryllium atom. Beryllium is a good example because the ground state should be ~90% the closed shell configuration ($\mathrm{1s^22s^2}$ ) and ~3.333...% each of the doubly-excited configurations into the degenerate p orbitals ($\mathrm{1s^22p_{x}^2}$ , $\mathrm{1s^22p_{y}^2}$ , and $\mathrm{1s^22p_{z}^2}$ ), which looks like
This could probably become a standard unit test in the future.