ORCA¶
API¶
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class
ORCAJob
(molecule=None, name='plamsjob', settings=None, depend=None)[source]¶ A class representing a single computational job with ORCA Orca <https://orcaforum.cec.mpg.de>
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get_input
()[source]¶ Transform all contents of
input
branch ofsettings
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"'
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