Example

A minimal example using the MOPAC API to calculate the electronic ground state of water at a rough molecular geometry and print the heat of formation:

from mopactools import api
import numpy as np

system = api.MopacSystem()
system.natom = 3
system.atom = ["H", "H", "O"]
system.coord = np.array([0.76, 0.59, 0, -0.76, 0.59, 0, 0, 0, 0])
state = api.MopacState()
properties = api.from_data(system, state)
print("heat of formation = ", properties.heat)