pip install cclib
python
import cclib
import numpy as np
import matplotlib.pyplot as plt
python
data = cclib.io.ccread("output.log")
python
atomcoords = data.atomcoords
python
total_energy = data.scfenergies[-1]
python
mo_energies = data.moenergies
python
reaction_energies = [energy - total_energy for energy in data.scfenergies]
x = np.arange(len(reaction_energies))
plt.plot(x, reaction_energies)
plt.show()
python
for i, energy in enumerate(mo_energies):
