4.2.5. ORCA

4.2.5.1. API

class ORCAJob(molecule=None, name='plamsjob', settings=None, depend=None)

A class representing a single computational job with ORCA Orca <https://orcaforum.cec.mpg.de>

get_input()

Transform all contents of input branch of settings into string with blocks, subblocks, keys and values. The branch self.settings.input.main corresponds to the lines starting with the special character ! in the ORCA input.

Orca end keyword is mandatory for only a subset of sections. For instance the following orca input shows the keywords methods and basis use of end:

! UKS B3LYP/G SV(P) SV/J TightSCF Direct Grid3 FinalGrid4
%method SpecialGridAtoms 26
        SpecialGridIntAcc 7
        end
%basis NewGTO 26 "CP(PPP)" end
       NewAuxGTO 26 "TZV/J" end
       end

In order to specify when the end keyword must be used, the following syntax can be used:

job = ORCAJob(molecule=Molecule(<Path/to/molecule>))
job.settings.input.main = "UKS B3LYP/G SV(P) SV/J TightSCF Direct Grid3 FinalGrid4"
job.settings.input.method.SpecialGridAtoms = 26
job.settings.input.method.SpecialGridIntAcc = 7

job.settings.input.basis.NewGTO._end = '26 "CP(PPP)"'
job.settings.input.basis.NewAuxGTO._end = '26 "TZV/J"'

print_molecule()

Print a molecule in the ORCA format.

get_runscript()

Returned runscript is just one line: orca myinput.inp

check()

Look for the normal termination signal in the output.