chemtools.toolbox.conceptual.GlobalConceptualDFT

class chemtools.toolbox.conceptual.GlobalConceptualDFT(dict_values, model='quadratic', coordinates=None, numbers=None)

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

Global conceptual DFT reactivity descriptors assign a single property value to the entire molecule, \(P_{\text{global}}\), which describes the intrinsic reactivity of the molecule as a whole.

Note: 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 of electrons \(N\) (key) and corresponding energy values \(E(N)\) (value).
• model (str, optional) – Energy model used to calculate global reactivity descriptors. The available models include: “linear”, “quadratic”, “exponential”, “rational”, and “general”. Please see “” for more information.
• coordinates (ndarray, optional) – Atomic coordinates of atomic centers.
• numbers (ndarray, optional) – Atomic number of atomic centers.

classmethod from_file(fname, model)

Initialize class from calculation output file(s).

Parameters:

• fname (str, sequence of str) – String specifying the path to a molecule’s file, or sequence of strings specifying path to molecule files.
• model (str) – Energy model used to calculate global reactivity descriptors.

classmethod from_molecule(molecule, model)

Initialize class from Molecule object(s).

Parameters:

• molecule (Molecule or Sequence of Molecule) – Instance of Molecule class, or sequence of Molecule class instances.
• model (str) – Energy model used to calculate global reactivity descriptors.

coordinates

Cartesian coordinates of atoms.

static load_file(fnames)

Return Molecule instances corresponding to fnames.

Parameters:fnames (str or Sequence of str) – Strings specifying the path to molecule’s file, or sequence of strings specifying path to molecule files.

model

Energy model.

numbers

Atomic numbers of atoms.