VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue Jan 28 2025 - 14:19:52 CST

Hi Peter you may want to try the Orca Forum exhibiting your input file, I
had run into this same error and it ended up being that I needed
to add a -2 charge to the input file according to my molecule.
Additionally before this resolution I had tried adjusting the maxiter as
well,
if you wish to scan other options to my post on the Orca Forum entitled
`NOT CONVERGED ERROR larger maxiter? Inquiry´ maybe if
your molecule does not just need to be geometry optimized (not sure if you
performed this step or not). Feel free to inquire further here
as well and VMD Forum I believe in this instance me recommending the Orca
Forum and my similar post is following your VMD Forum
Rules, if not feel free to let me know,, thanks:), Joel

On Tue, Jan 28, 2025 at 8:59 PM Maness, Peter <manessp_at_wustl.edu> wrote:

> Hello,
>
> I am trying to parameterize a small organic molecule using the FFTK in VMD
> and having issues on the hessian calculation. I run the job and I get an
> error at the end that says, "The optimization did not converge but reached
> the maximum number of optimization cycles. As a subsequent Frequencies
> calculation has been requested ORCA will abort at this point of the run.
> Please restart the calculation with the lowest energy geometry and/or a
> larger maxiter for the geometry optimization.
>
> I have tried tweaking the method several times with no success. Please let
> me know if anybody has an idea as to what I should to do get this job to
> run. Thank you in advance.
>
>
>
>
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