Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Alex Granovsky
gran@classic.chem.msu.su

I'll look into this.

Cheers,
Alex


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)

>pedro