VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Tue Apr 18 2023 - 07:53:13 CDT

..and the ORCA Forum suggested the below, however, this is beyond the
scope of my expertise:

Just to clarify the statement you found on the ORCA Input Library: ORCA
could be called via a GUI. It's just that there is no official ORCA GUI at
present. However, that does not stop someone from implementing its own GUI
that is able to call ORCA by using system commands. This is what I expect
ffTK to have done, so you should just be able to use it like you want. You
only need to make sure that ffTK can find ORCA by setting all the PATHs (as
shown in the link I provided you with)

link:
*https://urldefense.com/v3/__https://sites.google.com/site/orcainputlibrary/setting-up-orca?authuser=0__;!!DZ3fjg!_7f2Z2SQx7Z9SIPsWUyoc4xtScCsdUSqBUsmTUQqQ8f6kjzBywvTjKsIp0ugRhuVm0FAsbqXxa_BXVSIYr13yLLo5w$
<https://urldefense.com/v3/__https://sites.google.com/site/orcainputlibrary/setting-up-orca?authuser=0__;!!DZ3fjg!_7f2Z2SQx7Z9SIPsWUyoc4xtScCsdUSqBUsmTUQqQ8f6kjzBywvTjKsIp0ugRhuVm0FAsbqXxa_BXVSIYr13yLLo5w$ >*

On Sun, Apr 16, 2023 at 5:05 PM Joel Subach <mjsubach_at_alumni.ncsu.edu>
wrote:

> Hello,
>
> I downloaded ORCA and executed the command within ffTK OPT GEOMETRY Tab
> `Write QM Software Input File´ but the proper LOG File(s) was/were not
> generated (see attached screenshot ORCA_ffTK where ORCA is designated in
> lieu of Gaussian beneath QM Settings).
>
> Maybe there is a simple solution based on where ORCA is downloaded to be
> called, I have the original in my downloads and a
> copy in my Working Directory (see screenshot ORCA_WD). Any ideas on how
> to properly execute this command would be appreciated:).
>
> Thanks:),
> Joel 🚀
>
>