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Re^2: How to go about the ODD number of electron configuration?

Siddheshwar Chopra

Dear Farid,
Yes the question was simple. Just that I havent come across such situation before.. Could u tell the difference between RHF and ROHF?? Or where do I use ROHF???


On Sun May 5 '13 7:54am, Farid wrote
>Is this a trick question?  Don't you just change the multiplicity?  Maybe under $contrl use mult=2?  Or am I not understanding your question?

>On Thu May 2 '13 3:13pm, Siddheshwar Chopra wrote
>>Dear Sir,
>>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?


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