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Re^5: Orbitals sorting with firefly

Alex Granovsky

Dear Alex,

  As to JORDER, the thing one must remember is that if one moves all
active orbitals to the beginning of the orbital list using JORDER
instructions, one cannot avoid moving some occupied inactive orbitals
beyond the limits of the initial list of inactive + active orbitals.
This is because there are some "unoccupied" active MOs at the
beginning of the list. The best one can do in this situation is to
move these "extra" orbitals to the very beginning of the list of
virtual orbitals.

  This means that at the initial MCSCF iteration one now need to use
the extended active space to include extra orbitals and to set MAXIT
to 1, presumably with FOCAS converger turned on. One can reduce the
maximum possible level of excitation though.

  After completion of the initial MCSCF iteration, the natural
orbitals will be computed and punched. Note, as a result of orbital
manipulations there will be some natural orbitals having population
very close to zero. One now need to restore the initial active space
in $det or $drt as well as exclude these extra orbitals from the
list of active orbitals by picking up NOs from the punch file and
reading them in using proper $guess IORDER reordering instructions.

Hope this helps.

Kind regards,
Alex Granovsky

On Tue Sep 30 '14 11:29pm, alex wrote
>Dear Alex,
>It looks like I've realized of how to operate with IORDER (at least density converges reasonably fast, in 100-200 steps and final states looks nice). JORDER+IORDER requires a bit more time to understand but it's rather a matter of trials.
>Please don't wast your time on it (if you was going to). And many thanks for the help!!!
>Really many thanks, :)
>On Tue Sep 30 '14 0:14am, Alex Granovsky wrote
>>Dear alex,

>>I will try to help you. Meanwhile, I have a question to you.
>>What is the expected multiplicity of Fe in this fragment?


>>Alex Granovsky

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