vibesketch.inputs.orca¶
The ORCA input writer (roadmap WP 2.2).
Translates a job specification into one ORCA input file through the keyword
model in vibesketch.inputs.orca_keywords, and refuses, with the
reasons, whatever that model cannot say: an unknown method or basis set, a
dispersion correction for a method that has one built in, an auxiliary basis
the approximation cannot use, frequencies for a method ORCA has no analytic
Hessian for, an optimisation with coupled cluster, a species without
electrons. It never picks a keyword the specification did not ask for.
The layout follows the qc-input-library ORCA inputs (its MANIFEST.md): the
simple-input line first, with TightSCF as the library always sets it and
UKS or UHF spelt out for open shells; comment lines naming the
species and the job; %maxcore and %pal when the job names resources;
the method’s blocks; the geometry in angstrom with ten decimals. No blank
lines. SMD goes through %cpcm, the form ORCA 5 and 6 both read. File names
follow the library’s rule, <compound>_<method>_<basis>[_<options>], with
the species id as the compound.
Classes
- class vibesketch.inputs.orca.OrcaWriter¶
Bases:
InputWriter- description: ClassVar[str] = 'ORCA 6 input: DFT, HF, MP2 and coupled cluster; SP to NMR'¶
One line for listings.
- tasks: ClassVar[frozenset[Literal['geometry', 'sp', 'opt', 'freq', 'opt+freq', 'tddft', 'nmr']]] = frozenset({'freq', 'nmr', 'opt', 'opt+freq', 'sp', 'tddft'})¶
The tasks this writer can express.
- fields: ClassVar[frozenset[str]] = frozenset({'approximation', 'aux_basis', 'basis', 'constraints', 'dispersion', 'method', 'resources', 'solvent', 'states'})¶
The specification fields, besides
task, this writer can express.
- keyword_line(species, spec)¶
The simple-input line, in the library’s order: reference, method, dispersion, basis, auxiliary basis, approximation, TightSCF, task, solvent.