Psi4Parser & Orbital Visualizer

from global_chem_extensions import GlobalChemExtensions

gc = GlobalChemExtensions().quantum_chemistry()

Initialize the Parser

parser = gc.get_psi4_parser()

Read in a Psi4 Out File

parser = parser(input_file='test.out')

Extract Energy Values

The parser get's main energetic terms from the psi4 out file while excluding other things that are probably not needed.

Code

parser.get_energy_contributions()

Output

{
   'nuclear_repulsion_energy': 9.353841051132276, 
   'one_electron_energy': -123.40409212008015, 
   'two_electron_energy': 37.99248795110696, 
   'total_energy': -76.05776311784092
}

Extract Dipole Moments

Extract the Dipole Moments in their relative x, y, and z-axis.

Code

parser.get_dipole_contributions()

Output

{
   'nuclear_dipole_moment': ['0.0000', '0.0000', '0.9422'], 
   'electronic_dipole_moment': ['0.0000', '0.0000', '-0.1602'],
  'dipole_moment_atomic_units': ['0.0000', '0.0000', '0.7821', '0.7821'], 
   'dipole_moment_debye': ['0.0000', '0.0000', '1.9878', '1.9878']
}

Extract Frequencies

If the frequencies or the harmonics were run then the parser is able to handle extracting all the modes both real and not. Psi4 usually only shows the IR active modes and truncates the rest.

Code

parser.get_frequencies()

Output

['0.0000i', '0.0000i', '0.0000', '0.0000', '0.0000', '0.0001', '1752.9915', '4127.2470', '4227.2071']

Visualize Cube Files

Visualize the cube prop files using moly to get a look at the HOMO/LUMO of your molecule

Code

parser.moly_plot_molecular_orbital(
    'Psi_a_1_1-A1.cube'
)