iodata.inputs.gaussian module¶
Gaussian Input Module.
- write_input(f, data, template=None, **kwargs)[source]¶
Write a GAUSSIAN 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.
Notes