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Re^4: Orbitals sorting with firefly

alex
yakovenko.alexander@gmail.com


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, :)
Alex.


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?

>Thanks!

>Alex Granovsky
>


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