Are you planning to interface it to ORCA?

pedr...@gmail.com

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Dec 12, 2022, 1:10:07 PM12/12/22

to Newton-X

Hello Everyone

I hope you all are doing well.

I was wondering if someone interfaced NEWTON-X with ORCA. I would probably work on that following the recommendations in the manual, but I just wanted to see if anyone else tried it already, or if NEWTON-X's developer team are working on it.

Best wishes,

Pedro

prabhash mahata

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Jun 15, 2025, 8:33:20 PM6/15/25

to Newton-X

Hi everyone,

Is there any update regarding the interface of Newton-X 2.6 and ORCA 6.0. ?

Is there any latest tutorial for this interface ?

Which version of ORCA (?) and NEWTON-X(?) has tested successfully ?

Thanks,

Prabhash

Rafael Souza

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Jun 19, 2025, 7:30:41 AM6/19/25

to Newton-X

Hello,

In the Newton-X you can obtain form the website: https://newtonx.org/download/ the interface is tested with ORCA 5.
Alternatively, you can try the pre-release version from the gitlab that has been tested also with ORCA6: https://gitlab.com/light-and-molecules/newtonx-cs.
You can just clone it and use as you would use Newton-X after extracting, no need to install.

There is no ORCA-specific tutorial, but the workflow is the same as any program, and you have the required information in the manual: docs/nx-docs-2_6.pdf of the cloned folder.