rgmol.extract_adf.extract_global_descriptors#

rgmol.extract_adf.extract_global_descriptors(file)#

Extracts the global descriptors from an adf output

Parameters:

file (str)

Returns:

  • mu (float) electronic chemical potential

  • mu+ (float)

  • mu- (float)

  • chi (float) electronegativity (-mu)

  • eta (float) Hardness

  • S (float) Softness (1/eta)

  • gamma (float) Hyperhardness

  • w (float) Electrophilicity index

  • DEn (float) Dissociation energy (nucleofuge) (eV)

  • DEe (float) Dissociation energy (electrofuge) (eV)

  • w- (float) Electrodonating power

  • w+ (float) Electroaccepting power

  • NE (float) Net Electrophilicity

  • List of the name of the descriptors