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qsimulate-open / bagel

Brilliantly Advanced General Electronic-structure Library
GNU General Public License v3.0
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rohf orbital occupancy #212

Closed Jyotirmoyray closed 3 years ago

Jyotirmoyray commented 3 years ago

Hello Sir, I am not able to print the occupancy number for the rohf molecular orbitals. Can you please explain me why? And can you please tell me which version of the bagel has bug free rohf module?

shiozaki commented 3 years ago

This is not a bug, it’s just not implemented. Currently there is no plan to implement it in the GPL version.