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@berquist berquist commented May 2, 2025

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

---------------------------------------------
CAS-SCF STATES FOR BLOCK  0 MULT= 1 IRREP= Ag NROOTS= 1
---------------------------------------------

ROOT   0:  E=     -14.6164970082 Eh
      0.90188 [     0]: 2000
      0.03271 [     1]: 0200
      0.03271 [     3]: 0002
      0.03271 [     2]: 0020

This could probably become a standard unit test in the future.

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berquist commented May 2, 2025

This needs to be merged before cclib/cclib#1592.

@berquist berquist merged commit 3d4129d into cclib:master May 2, 2025
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@berquist berquist deleted the 1577-orca-casscf branch May 6, 2025 12:41
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