[ase-users] ASE-Orca interface

[Charles-Alexandre Mattelaer]

Hi all

I wanted to perform a minimal energy path (MEP) calculation using ORCA
handling all energies and gradients. The ORCA website mentions ASE amongst
several other options (
https://sites.google.com/site/orcainputlibrary/geometry-optimizations/minimum-energy-path-calculations).
However, for this to work a self-written orca-interface had to be
implemented.

I got the interface working, but I'm having a particular issues using the
NEB function. I implemented two copies of the script I use to perform the
MEP calculation (aptly named). Using 'NEB' ASE returns an error indicating
that all images are using the same calculator. Switching to the
'SingleCalculatorNEB' solves it and runs without problems (if keywords that
are not defined have been commented out).

This got me wondering though: the syntax used is similar to that present in
NEB documentation or tutorials. Could the problem be in pre-defining the
calculator together with the options?

I also read in a VASP thread that calculations should be performed in a
respective directory for each image. Might this apply to the ORCA interface
aswell? If so, could anyone please help in how I should implement this in
the config-file? I only started understanding python for this cause and am
a complete novice...

Kind regards and thanks in advance for any help

Charles-Alexandre Mattelaer
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