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FireFly bug in gvb/nbo for tripletes


Dear FireFly developers,
I would like to report about a bug in firefly nbo module. The problem encounters if one tries to sort nbo orbitals for gvb calculations of a triplet. In the attached input example Iíve requested gvb for triplet state for nbo from -2e RHF run. The nbo occupancy report however illustrates fully symmetrical occupancy for alpha and beta electrons, i.e. actually RHF run. Please check.

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[ pCxQG_1415.rar ] the bug

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