[ase-users] Using ORCA in ASE

[Ask Hjorth Larsen]

Dear Nancy,

Am Mo., 29. Juni 2020 um 23:31 Uhr schrieb nancy via ase-users
<ase-users at listserv.fysik.dtu.dk>:
>
> Hi
>
> I have very stupid question. If I want to use calculator ORCA in ASE, what is the way to obtain the ORCA. Could I obtain ORCA by obtaining the package from conda?

You obtain Orca in whichever way one obtains Orca normally.

Then you configure the ASE Orca calculator according to how it was
installed.  Since we didn't get so far as to release the new ASE
version yet, you need the development version.  You can find the
dev-version documentation for the Orca calculator at
https://wiki.fysik.dtu.dk/ase/dev/ase/calculators/orca.html?highlight=orca#module-ase.calculators.orca

Best regards
Ask

>
> Thank you for your help
>
> Best wishes
>
> Nancy
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