Comments (2)
hey @asterlingchem – I'm not sure about changing the default behaviour (other QM packages don't specify the max scf cycles). does adding the keyword work?
import autode as ade
kwds = ade.Config.QChem.keywords.sp
kwds.append("MAX_SCF_CYCLES 250")
h2o = ade.Molecule(smiles="O")
h2o.single_point(method=ade.methods.QChem())
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Thanks @t-young31! I've had a dig around and I think the easiest option for Q-Chem specifically is to create a $HOME/.qchemrc file with the default rem variable in it (in this case MAX_SCF_CYCLES 250
), according to the Q-Chem manual. In general though, I like that there a couple of other parameters that can be set/modified easily (e.g. functional, basis set), but some other typical parameters like the max SCF cycle number that could be set across multiple jobs would make creating inputs a bit easier.
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