SCF energy not identical to result of final energy of geometry optimization

[Frank von Horsten]

Dear Carlos,

Thanks for your reply! Taking another energy cutoff would indeed be a good 
explanation for the difference. However, I did a silly mistake and attached 
the wrong files for the single point calculations. The files energy.in and 
energy.out belong to another geometry optimization at lower cutoff values. 
Sorry for the confusion - but I tried a lot of calculations in order to 
figure out why my energies are different.

I have attached the correct files for the single point calculations now, 
sp.in and sp.out. There you see that the energy is indeed different even 
with the same cutoff. Could the be due to the fact, that the first inner 
SCF does not converge and I get convergence only in fourth outer SCF cycle?

Best wishes,

Frank


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