[ase-users] Support for ORCA in ASE?

[-]

It seems that somebody in ORCA development community is allready work on
this: https://sites.google.com/site/orcainputlibrary/qm-mm/orca-ase
Check this out, it should be pretty simple to add the calculator

On 24 March 2017 at 10:30, Martin Rahm via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> Hi everyone,
>
> The list of supported codes in ASE is impressive... with one important and
> borderline glaring exception. Adding ORCA support in ASE would enable
> powerful flexibility which currently is not available for ORCA users
> (unless you code it yourself from scratch).
>
> I'm one of many that have been waiting and hoping for this to change. Any
> chance that it will? I've posted a similar request on the ORCA forum.
>
> I am guessing such an effort would probably best be undertaken by one of
> the developers of ORCA  as it would make that code even more useful and
> accessible, and limit the chances of bugs in the ASE-implementation.
>
> hopeful regards,
> Martin
>
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20170324/e310f1ff/attachment.html>