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Re^5: The first SCF step is a disaster

Alex Granovsky

Dear Pedro,

I'll look into this.


On Mon Mar 14 '16 6:07pm, Pedro Silva wrote
>On Mon Mar 14 '16 2:23pm, Alex Granovsky wrote
>>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)


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