[ase-users] Using ORCA in ASE

[Ask Hjorth Larsen]

Dear Nancy,

Please reply-to-list always (re-added the list)

Am Di., 30. Juni 2020 um 10:56 Uhr schrieb nancy <zhw941018 at hotmail.com>:
>
> Dear Ask
>
> The Orca is already in my group’s cluster and I know the path to Orca. I tried
> export ASE_ORCA_COMMAND=“/path-to-orca/orca PREFIX.inp > PREFIX.out”,
> It does not work and I got the error:
> /path-to-orca/orca_gtoint_mpi: error while loading shared libraries: libmpi.so.40: cannot open shared object file: No such file or directory
> How can I fix it?

This is an issue with Orca.  You need to first make Orca work, then
make ASE work with Orca.

Best regards
Ask

>
> Many thanks
>
> Nancy
>
> 2020年6月30日 上午12:30，Ask Hjorth Larsen <asklarsen at gmail.com> 写道：
>
> 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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