Let me add that with this, the CASSCF energy around the conical intersection is now smooth instead of discontinuous. It now follows the first state (ground state for small angles) even when it’s not the ground state anymore.
Hi bsenjean,
I think the previous script does not work properly if there are any frozen virtual orbitals (but frozen core works fine). This one fixes the issue. Sorry for the inconvenience.
ortho_orb.py (5.5 KB)
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