How to make it work with ORCA?

[YLGreenChem]

Hi,

I'd like to use StrainViz with ORCA. Is there a Python script available or is it simple to change it to have it working with ORCA?

Thanks in advance

YLGreenChem

[CurtisColwell]

Yes there is! Just use the ORCA branch.

[YLGreenChem]

Thanks a lot :)

[YLGreenChem]

Hi,
I noticed that redundant_old causes an error in orca (in the %geom in the input_gen.py file), I changed it to redundant only and it seems to have done the job (just to let you know, using orca 6.0.1).
There exists a functionality in ORCA to only optimize the hydrogen atoms (adding optimizehydrogens true in the geom block). I imagine that will help speed up the protonop part but would it impact the rest of the calculation?
Thanks a lot !

[CurtisColwell]

I don't imagine it should make any difference. If I remember correctly, proton opt is only optimizing the proton added when a segment is removed. This should not take much time relative to the geometry optimization.