Increase default SCF cycles in Q-Chem

[asterlingchem]

Increase default value of max SCF cycles in Q-Chem The max number of SCF cycles in Q-Chem is only 50, which results in regular crashes. Please could you increase the default value by printing "MAX_SCF_CYCLES 250" in every Q-Chem input file?

[t-young31]

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())

[asterlingchem]

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.