sanya
sanya@photonics.ru
I'd recommend you to localize the problem. First, try to converge single-point SCF for the parts of your system: each ketone with its respective counter-ion and the rhenium-containing part. Each fragment is supposed to be neutral and closed-shell. You may also optimize the geometry of each fragment and construct the whole system from the optimized fragments.
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Sun Oct 28 '12 11:46pm![[ Reply ]](/ceilidh-icons/ceil_rep.gif){kind=icon}
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