chemtools.analysis.conceptual.GlobalConceptualDFT

class chemtools.analysis.conceptual.GlobalConceptualDFT(dict_values, model='quadratic', coordinates=None, numbers=None)[source]

Global conceptual density functional theory (DFT) analysis of quantum chemistry output files.

If only one molecule is provided, the frontier molecular orbital (FMO) approach is invoked, otherwise finite difference (FD) approach is taken.

Initialize class.

Parameters:
  • dict_values (dict) – Dictionary of number_electron:energy
  • model (str, default='quadratic') – Energy model used to calculate global descriptive tools. The available models include: ‘linear’, ‘quadratic’, ‘exponential’, ‘rational’, and ‘general’. Please see ‘’ for more information.
  • coordinates (np.ndarray) – Coordinates of atomic centers.
  • numbers (np.ndarray) – Atomic number of atomic centers.
classmethod from_file(filenames, model)[source]

Initialize class from files.

Parameters:
  • filenames (str, list, tuple) – String specifying the path to molecule’s file, or list/tuple of strings specifying path to molecule files.
  • model (str) – Energy model used to calculate global properties.
classmethod from_iodata(iodatas, model)[source]

Initialize class from IOData objects.

Parameters:
  • iodatas (list,tuple) – List/tuple containing IOData objects.
  • model (str) – Energy model used to calculate global properties.