On Fri, 24 Feb 2017 12:28:16 -0500
Vatsal Purohit <vatsal.purohit15.gmail.com> wrote:
> Hi Bruno,
>
> Thank you for your help. Unfortunately, I cannot share my structure
> but thanks for offering to look at it. After using the gasteiger
> charges, I got the following error:
> QMMM: ERROR!
> QMMM: Unable to achieve self consistency to the tolerances specified
> QMMM: No convergence in SCF after 1000 steps.
>
> 1. Is there a way to increase the number of steps to see if the
> antechamber solution converges?
> 2. Could there be any reason, perhaps related to my geometry or charge
> stabilization why I'm getting this convergence error?
You can find this in the manual, in the chapter about antechamber.
There are some practical tips for this and other problems.
Cheers,
Hannes.
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Received on Fri Feb 24 2017 - 10:00:02 PST
