SCF run NOT converged

[Cindy Putri Arinta]

thank you Mr. Rizwan Nabi

I had to replace it, but the result remains the same. "SCF run NOT 
converged". 
if I use &OT, HOMO-LUMO gap is negative, whereas I need HOMO-LUMO gap.
 
is there another solution Mr.?

thanks a lot.

On Tuesday, March 8, 2016 at 1:24:24 PM UTC+7, Rizwan Nabi wrote:
>
> Hi Cindy Putri Arinta 
>
> Looking into your input I could find that you need to increse the cutoff 
> value or the number of SCF cycles 
>
> &SCF
>       SCF_GUESS ATOMIC
>       MAX_SCF      1
>       &DIAGONALIZATION
>         ALGORITHM STANDARD
>       &END DIAGONALIZATION 
>
> You may use 
>   MAX_SCF      50
>
> Hope that it works fine.
> However if it does not work you may also replace &DIAGONALIZATION section 
> with &OT section.
>
>
> Cheers
>
> Rizwan
>
>
>
>
>
>
>
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