iodata.inputs.gaussian module

Gaussian Input Module.

default_atom_line(data, iatom)[source]

Format atom line for Gaussian input.

write_input(fh, data, template=None, atom_line=None, **kwargs)[source]

Write a GAUSSIAN input file.

Parameters:

  • f – 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.

  • atom_line (Optional[Callable]) – A function taking two arguments: an IOData instance, and an index of the atom. This function returns a formatted line for the corresponding atom. When omitted, a default atom_line function for the selected input format is used.

  • **kwargs – Keyword arguments are passed on to the input-specific write_input function.

Notes