For a little project I'm working on, I am trying to generate a wavefunction basis set I can use in Quantum Monte Carlo (DMC to be specific). Preferably, it would be a linear combination of Slater determinants with a Jastrow term.
However, my problem is that I don't want a pseudo-potential or any sort of electron distribution approximation. I want to compute the potential energy curve of a Li-C interaction (for different spacings), so it would be 3 + 12 for a total of 15 electrons (fifteen -1 charges) that interact via the BO Schrodinger equation with a positive +3 and a positive +12 charge. Is there a tool that can do this for me?