molecule.calculate_fukui_function

molecule.calculate_fukui_function(mol_p=None, mol_m=None)

Calculates the fukui function using finite differences between electron density. If mol_p is provided, f+ will be computed. If mol_m is provided, f- will be computed. If both are provided, f+, f- and f0 will be computed. The fukui functions are automatically added to the molecule.properties with the keys : f0 f+ and f-

Parameters:

• mol_p (molecule, optional) – A molecule with the same atoms and positions, but with an extra electron. By default None

• mol_m (molecule, optional) – A molecule with the same atoms and positions, but with an electron less. By default None

Returns:

• f0 – the f0 fukui function

• fp – the f+ fukui function

• fm – the f- fukui function

Notes

\(f^+ = \rho(N+1)-\rho(N)\) \(f^- = \rho(N)-\rho(N-1)\) \(f^0 = (f^+ + f^-)/2\)