Need some help with ade.Config for setting global functional

[tanoury1]

Hi,
I don't see anything written for "Configuration" in your documentation. I would like to globally set the functional used for optimization, sp, etc, much like that for basis sets. For basis sets, ade.Config.ORCA.keywords.set_opt_basis_set will set the basis set for all types of calculations (from what I've read in your documentation). Is there something similar for functionals?

I'm currently using:
ade.Config.ORCA.keywords.opt = ['OPT', 'PBE', 'def2-SVP']
ade.Config.ORCA.keywords.sp = ['SP', 'PBE', 'def2-SVP']

Didn't know if there was a global way to set the functional to PBE.
Also, will you be providing documentation of "Configure"?

Jerry

[tanoury1]

To be more specific, setting the orca configuration as shown above, my path_opt-1_orca.inp file has the following for functional and basis set;

! LooseOpt PBE0 RIJCOSX D3BJ def2-SVP def2/J

How to I change that to the PBE functional instead of PBE0?

Jerry

[t-young31]

Sorry for the lack of docs – keywords.set_functional should work

>>> ade.Config.ORCA.keywords.set_functional("PBE")
>>> # Check that they're set
>>> ade.Config.ORCA.keywords.sp
SPKeywords('SP' Functional(PBE) ResolutionOfIdentity(rijcosx) DispersionCorrection(d3bj) BasisSet(def2-TZVP) 'def2/J' EffectiveCorePotential(def2-ECP))
>>> ade.Config.ORCA.keywords.low_opt
OptKeywords('LooseOpt' Functional(PBE) ResolutionOfIdentity(rijcosx) DispersionCorrection(d3bj) BasisSet(def2-SVP) 'def2/J' MaxOptCycles(N = 10) EffectiveCorePotential(def2-ECP))

[tanoury1]

Hi,
ade.Config.ORCA.keywords.set_functional("PBE") did not work for me. Low_opt used the PBE0 functional. The only way I was able to get the correct configuration was:

orca.keywords.low_opt = ['OPT', 'PBE', 'def2-SVP']
orca.keywords.opt = ['OPT', 'PBE', 'def2-SVP']
orca.keywords.sp = ['SP', 'PBE', 'def2-SVP']

Jerry

[t-young31]

That's odd. It does work for me 😕 Did you run it in a new directory?

$ cat run.py 
import autode as ade

ade.Config.hcode = "orca"
ade.Config.ORCA.keywords.set_functional("PBE")

rxn = ade.Reaction("CCl.[F-]>>CF.[Cl-]", solvent_name="water")
rxn.calculate_reaction_profile()

$ # python run.py
$ head -n 1 reaction/conformers/r0_CClH3_conf0_opt_orca.inp 
! LooseOpt PBE RIJCOSX D3BJ def2-SVP def2/J  CPCM(Water)