ade.methods.G09() is giving me False after all the installations. Do I need to buy guassian?

[narayanamayya]

ade.methods.G09() is giving me False after all the installations. Do I need to buy guassian?

[t-young31]

HI @narayanamayya – yes, if you're wanting to use Gaussian then you'll have to buy it. If you're at an academic institution then ORCA might be a better option as it's free for non-commercial use and also works with autodE

[narayanamayya]

I'm trying to get heat of reaction for a SMILES input. Is there an example code using autodE? Thanks

[t-young31]

import autode as ade

orca = ade.methods.ORCA()

rxn = ade.Reaction("CCl.[F-]>>CF.[Cl-]")
for m in rxn.reacs + rxn.prods:
    m.optimise(method=orca)
    m.calc_thermo(method=orca, temp=298.15)

dH = sum(m.enthalpy for m in rxn.prods) - sum(m.enthalpy for m in rxn.reacs)
dH = round(dH.to('kcal mol-1'), 1)
print(f"∆H_r = {dH} kcal mol-1")

[narayanamayya]

Thanks. What is the approx time that the code might take?
Mentioning the path for ORCA like this orca = ade.methods.ORCA("path") is giving error

[t-young31]

It takes ~2 minutes on a single core on my laptop
The path to the executable (if the folder is not in your PATH envrionment variable) can be set with e.g.

ade.Config.ORCA.path = "/the/path/orca_5_0_4_..._openmpi411/orca"

[narayanamayya]

Thanks. You are awesome!.