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convergence issuesThe code has no trouble identifying the right answer, but has trouble getting to itThe code has no trouble identifying the right answer, but has trouble getting to itenhancementNew feature or requestNew feature or request
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If the number of active orbitals equals the number of singly-occupied orbitals of a ROHF reference wave function, then with the kwarg freeze_cas_spaces=True the localize_init_guess function will ensure that the ROHF reference wave function exists within the initial guess orbital Hilbert space. However, if doubly-occupied or unoccupied orbitals are included in the active space, then the localization will deoptimize them even if freeze_cas_spaces=True and even if such orbitals are already highly localized (because they will always have at least some tail on atoms outside the fragment).
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convergence issuesThe code has no trouble identifying the right answer, but has trouble getting to itThe code has no trouble identifying the right answer, but has trouble getting to itenhancementNew feature or requestNew feature or request