VB calculations for small radicals

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Oscar Ac

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Feb 7, 2019, 3:10:12 PM2/7/19
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Hi,

I'd like to know how to correctly build an input for a radical calculation. I manage to perform the  integrations assigning the corresponding multiplicity but I specifically don't know the number and how to assign the active orbitals. I adjoin my examples with hydrogen, CH3 and F. I keep obtaining errors like:

 Error! Excited state                      0 cannot be obtaned by a
                     0  structure calculation.

Or in the case of fluorine or CH3, there's not enough space for all the electrons (and orbitals) i assign to the calculation (neither for the valence nor for the total ones). Also, in the manual there's no reference on how to differentiate the alpha and beta orbitals or whether these should be hybrid ones. I'm honestly very confused.

Thank you in advance for your help.


Oscar
ch3.xmo
h.xmo
f.xmo
f.log
ch3f.log
h.log
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