From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Thu Jul 25 2024 - 13:05:15 CDT

Hi VV the ORCA Forum would probably function for your 2nd part:

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Try `Common Discussions´ Heading and feel free to contact me since I am on
the same steps as you i.e. ffTK Charge Optimization ORCA step.

Best,
Joel

On Thu, Jul 25, 2024 at 7:48 PM Gumbart, JC <gumbart_at_physics.gatech.edu>
wrote:

> This is a good question. I wasn’t involved in the addition of support for
> ORCA, so I can’t comment on the logic behind it. I suspect it would be
> fine to remove the opt keyword and instead just make sure to use the
> optimized geometry as input.
>
> Best,
> JC
>
> On Jul 23, 2024, at 4:29 PM, Vardan Vardanyan <vv25_at_rice.edu> wrote:
>
> You don't often get email from vv25_at_rice.edu. Learn why this is important
> <https://urldefense.com/v3/__https://aka.ms/LearnAboutSenderIdentification__;!!DZ3fjg!-FxcmVd8JkY9-AtmNw7T10un7oHth4sz-kuRDMAxv2byM6o1UBQdQwC4QwLFMPn56cvDzA4cPhaFQcE5s2O8AMim2Ws$>
> Dear Comunity
>
> I am using fftk to define the parameters of my ligands (they are big
> cyanin dyes, and I am using the framgmetion technique).
>
> For the quantum calculations, I chose ORCA. In step 4, for bond and angle
> optimization, where I have to reconstruct the potential energy surface, the
> fftk writes hess.inp file.
> It gives the error:
>
>
> ----------------------------------------------------------------------------
> ERROR !!!
> 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 changed the theory level and basis set, but nothing helped. I also
> increased the maxiter for the geometry optimization.
>
> So I have two questions:
>
> First, why do we need geometry optimization at this stage if we have
> already done it in the beginning (according to the tutorial)? Why can't we
> import coordinates from the initial structure obtained by geometry
> optimization ( at the MP2 level)?
>
> Second, how to resolve the error from Hess.inp.
>
> Thanks,
> VV.
>
>
>