symbols, coordinates = (['O','N','C','H','H','H','C'], np.array([1.1280, 0.2091, 0.0000, -1.1878, 0.1791, 0.0000, 0.0598, -0.3882, 0.0000, -1.3085, 1.1864, 0.0001, -2.0305, -0.3861, -0.0001, -0.0014, -1.4883, -0.0001, -0.1805, 1.3955, 0.0000])) h, qubits = qchem.molecular_hamiltonian( symbols, coordinates, name="hiv", charge=0, mult=1, basis='sto-3g', active_electrons=2, active_orbitals=2 ) print(h,qubits) electrons = 2 S2 = qchem.spin2(electrons, qubits) print(S2)
I have the above molecule with 7 atoms (1O, 1N, 3H, 2C). I am attempting to find its ground state energy by implementing the code provided as one of Amazon Braket’s examples for Pennylane (https://github.com/aws/amazon-braket-examples/blob/main/examples/pennylane/3_Quantum_chemistry_with_VQE.ipynb).
Is there a right way to calculate the number of active_electrons, active_orbitals, and electrons? If yes, in case of the molecule I am using, what values should I use in order to get the ground state energy that is closer to the experimental value?