Andrii Kulinich
andrii.kulinich@gmail.com
here the results of B3LYP (basis 6-31G*(d,p)) calculation of indodicarbocyanin dye are attached. And they are very strange (for example the calculated charges on some atoms exceed even 1.5, the bond orders are simply awesome). For the smaller basis set (STO) everything was OK.
Please, explain me where I've made a mistake
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Wed Sep 23 '09 10:00am![[ Reply ]](/ceilidh-icons/ceil_rep.gif){kind=icon}
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