I have been trying to generate efficient circuits implementing molecule specific ansatz for different molecules. I can see that Pennylane has a nice functionality to build the hamiltonian of the molecule in the following fashion:
symbols = [“Li”, “H”]
geometry = np.array([0.0, 0.0, 0.0, 0.0, 0.0, 2.969280527])
H, qubits = qchem.molecular_hamiltonian( symbols, geometry, active_electrons=2, active_orbitals=5 )
Similarly on https://pennylane.ai/qml/demos/tutorial_quantum_chemistry.html we see an example of H2O. While this functionality is great I need to implement it for multiple molecules (including ones that can take more qubits and are more complicated as well?). So I am curious if there is any reference available to be able to do this quickly for different molecules without determining the "symbols’ and the “geometry” for each molecule individually. Please let me know if any such more examples of more chemistry applications are available in Pennylane somewhere or beyond?
Thanks in advance.