I have been trying to follow the paper titled "Towards Quantum Chemistry on a Quantum Computer" (https://arxiv.org/pdf/0905.0887.pdf) by simulating their results on a quantum computer simulator. Unfortunately, I have been having trouble classically calculating the full configuration interaction Hamiltonian for H2 using the STO-3G basis set. In the paper they use Pyquante, but I haven't been able to find good documentation on how to use it. I would be grateful if someone could show me how to calculate this using Pyquante, point me towards better documentation for Pyquante (I've only been able to find the rather poor documentation found here: http://pyquante.sourceforge.net/), or suggest a different/free quantum chemistry program that is easier to use.
For reference, I have been using Szabo and Ostlund's "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory" to try to get a handle on this calculation. They come up with two single-electron molecular wavefunctions,
This gives 4 molecular spin orbitals and thus 6 different Slater determinant basis states. These are the basis states for which I would like to calculate the Hamiltonian.