Hi AT,
You are not giving much information about what exactly you are doing, which makes it difficult to help. For instance, what is TS2 and which force constant are you talking about?
It sounds like the SCF is failing for DFTB. This usually happens if your QM geometry is distorted and far from a reasonable structure.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Sep 19, 2016, at 7:44 AM, Thakur, Abhishek <axt651.miami.edu> wrote:
>
> Hi everyone,
>
> I am trying to do QM/MM study by SCC_DFTB method.
>
> I have converged the structure till TS2 but after that it seems that it is not converging. I have tried by increasing the force constant too.
>
>
> Same thing worked when I have use use 'PM3-PDDG' method.
>
> Can anyone suggest me what should I do?
>
>
> Thanking you,
>
> AT
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Received on Mon Sep 19 2016 - 21:00:03 PDT
