3.3.3. horton.gbasis.iobas – Input/Output routines for gaussian basis sets

horton.gbasis.iobas.str_to_shell_types(s, pure=False)

Convert a string into a list of contraction types


Convert a shell type into a character


Convert a string to a float. Works also with D before the mantissa


Load the basis set family from an NWChem file.


Load the basis set family from a GBS file.

horton.gbasis.iobas.dump_basis_atom_map_gbs(filename, name, basis_atom_map)

Write gaussian basis file from the basis object in HORTON.

  • filename (str) – File name of the new gbs file
  • name (str) – Name of the basis set to mention in the comments of the written file.
  • basis_atom_map (dict) – Keys are atomic numbers, values are GOBasisAtom objects.