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Re^4: The first SCF step is a disaster

Pedro Silva
pedros@ufp.edu.pt

On Mon Mar 14 '16 2:23pm, Alex Granovsky wrote
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>Dear David,
>Dear Pedro,

>The problem with this input is as follows:
>the extra option expects that new basis functions are added at
>the end of the old basis set of a selected atom. Unfortunately this is
>not necessary the case. Indeed, for


I think there is also some other problem, directly related to the call of Dnh 3: when I tried to run that input with guess=huckel  I observed wild  and no SCF oscillation and no convergence. The problem completely disappeared when I experimented with the same molecule in C1 (while keeping everything else equal)

pedro

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