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?


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Not using pseudo-potentials is a great way to drive up the computational cost of a QMC enormously while not adding to the accuracy much at all.

There's a very recent paper about PPs for QMC: http://jcp.aip.org/resource/1/jcpsa6/v139/i1/p014101_s1


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