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 I’ve 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. Regards, Alex.
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[ pCxQG_1415.rar ] the bug
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Thu Sep 18 '14 9:09pm![[ Reply ]](/ceilidh-icons/ceil_rep.gif){kind=icon}
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