Supported Input Formats¶
Gaussian Input Module (gaussian)¶
iodata.formats.gaussian.write_input()¶
Requires
atnums,atcoordsMay 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.formats.orca.write_input()¶
Requires
atnums,atcoordsMay use
title,run_type,lot,obasis_name,spinmult,charge
Default Template¶
'''\
! {lot} {obasis_name} {run_type}
# {title}
*xyz {charge} {spinmult}
{geometry}
*
'''