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Re^2: FireFly bug in gvb/nbo for tripletes

Alex Granovsky
gran@classic.chem.msu.su


Dear alex,

I'll take a look at this problem. I'll keep you informed on my findings.

Kind regards,
Alex Granovsky


On Fri Sep 19 '14 8:30pm, alex wrote
------------------------------------
>Some details about the bug. Everything works great if one uses symmetric JORDER and IORDER for GVB (i.e. it behaves like ROHF but not like MCSCF when it comes to the reordering). For typical situation it is rather logical mismatch as the documentation proposes to select and reorder orbitals like for MCSCF but the reordering is actually alike in the case of ROHF. I would add a sort of caution in the manual for bonds reordering for GVB or even better edited the code to unify the active space selection for GVB and MCSCF.
>It’s still a bug if it comes to ‘crazy’ ordering (if reordering scheme a!=b) with higher multiplicity being requested.
>Regards,
>Alex

>On Thu Sep 18 '14 9:09pm, alex wrote
>------------------------------------
>>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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