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FireFly bug in gvb/nbo for tripletes

alex
yakovenko.alexander@gmail.com


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.
Regards,
Alex.

This message contains the 1614 kb attachment
[ pCxQG_1415.rar ] the bug


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