CDFT Descriptors#
Some CDFT descriptors can be computed using rgmol.
Hardness#
The global hardness can be computed using Koopmans theorem. Then, the hardness is equal to the difference LUMO - HOMO.
The following code is an example of the computation of the hardness
import rgmol
import rgmol.examples
file = rgmol.examples.molden_H2CO
mol = rgmol.extract_molden.extract(file,do_order_bonds=1)
mol.calculate_hardness()
Fukui Functions#
The fukui functions can be computed using finite differences of electron density.
\(f^+ = \\rho(N+1)-\\rho(N)\) \(f^- = \\rho(N)-\\rho(N-1)\) \(f^0 = (f^+ + f^-)/2\)
Thus in order to caculate the fukui functions, computation with electron added or removed must be made.
The following code is an example of the computation of the fukui function f-.
import rgmol
import rgmol.examples
file = rgmol.examples.molden_H2CO
mol = rgmol.extract_molden.extract(file,do_order_bonds=1)
rgmol.extract_orca.extract_properties(rgmol.examples.orca_H2CO,mol=mol)
file_m = rgmol.examples.molden_H2CO_m
mol_m = rgmol.extract_molden.extract(file_m,do_order_bonds=1)
mol.plot_fukui_function(mol_m=mol_m,fukui_type="f-")
