Supported Input Formats¶

Gaussian Input Module (`gaussian`)¶

`iodata.inputs.gaussian.write_input()`¶

Requires atnums, atcoords
May use title, run_type, lot, obasis_name, spinmult, charge

Default Template¶

'''\
#n {lot}/{obasis_name} {run_type}

{title}

{charge} {spinmult}
{geometry}


'''

Orca Input Module (`orca`)¶

`iodata.inputs.orca.write_input()`¶

Requires atnums, atcoords
May use title, run_type, lot, obasis_name, spinmult, charge

Default Template¶

'''\
! {lot} {obasis_name} {run_type}
# {title}
*xyz {charge} {spinmult}
{geometry}
*
'''