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How to go about the ODD number of electron configuration?
I faintly understand what ROHF is... And I get error whenever I run RHF calculation for an ODD no. of electron configuration.. I guess I can add one Hydrogen somewhere and do the calculations with RHF.. But WHAT if I need to study the structure with ODD no. of Hydrogens (or electrons).. Please throw some light on this. Even if I add ICHARG, then also my purpose is defeated. .Am I correct?
Thu May 2 '13 3:13pm
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