iodata.inputs.orca module¶

Orca Input Module.

write_input(f, data, template=None, **kwargs)[source]¶

Write a ORCA input file.

Parameters:

f (TextIO) – A writeable file object.
data (IOData) – An IOData instance which must have the following attributes initialized: atnums, atcoords. If the following attributes are present, they are also written into the file: title, run_type, lot, obasis_name, spinmult, charge. If these attributes are not assigned, internal default values are used.
template (Optional[str]) – A template input string.

Notes