How to get XTB as ```hmethod``` using ORCA?

Hi, I would like to run the calculate_energy_profile() method, but it is too expensive (with ORCA) for the reactions I intend to analyze. Since I don’t have access to G16 in my machine, I would like to obtain these profiles with XTB as hmethod. However, I’ve found only the reference for doing it with G16 (with xtb-gaussian):

>>> ade.Config.G16.keywords.sp = ["External='xtb-gaussian'", "IOp(3/5=30)"]
>>> ade.Config.G16.keywords.low_opt = ["External='xtb-gaussian'", "Opt(Loose, NoMicro)", "IOp(3/5=30)"]
>>> ade.Config.G16.keywords.opt = ["External='xtb-gaussian'", "Opt(NoMicro)", "IOp(3/5=30)"]
>>> ade.Config.G16.keywords.opt_ts = ["External='xtb-gaussian'", "Opt(TS, CalcFC, NoEigenTest, MaxCycles=100, MaxStep=10, NoTrustUpdate, NoMicro)", "IOp(3/5=30)"]
>>> ade.Config.G16.keywords.hess = ["External='xtb-gaussian'", "Freq", "Geom(Redundant)", "IOp(3/5=30)"]
>>> ade.Config.G16.keywords.grad = ["External='xtb-gaussian'", 'Force(NoStep)', "IOp(3/5=30)"]

[Leticia-maria]

Hey @t-young31 I have noticed that my problem was simpler than that: I haven’t configured otool_xtb to run with ORCA before I test it on autode

[t-young31]

I’ve had a little more of an investigate and

rxn = ade.Reaction('C=CC=C.C=C>>C1=CCCCC1')

seems to work fine for me (ORCA v 5.0.3, xtb v. 6.4.1, autode v.1.2.2) with XTB (using directly your input), so I would check you’re running the correct version of openmpi etc.

However, this one doesn’t, as the low-level path search doesn’t find a reasonable TS thus autodE tries a ‘high-level’ search (XTB called from ORCA) but there the Cartesian gradient isn’t printed in the ORCA output file, so autode.exceptions.CouldNotGetProperty: Could not get gradients is raised. As this is (a) is a problem with ORCA not printing things consistently and (b) regardless of the exception autodE won’t able to find a TS for this reaction at the XTB level, it’s probably not worth the time to make a work around (plus I’m not sure how!).

Feel free to contribute a solution if you come up with one, and reopen this issue if needed!