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Short answer: For a close-to-optimal representation, instead of Coulomb-wave functions, use spherical harmonics for the angular part and a grid-like representation in radial direction. ("grid-like" means finite-differences, collocation methods, discrete-variable-representations, or similar methods). Long answer: The usual approach to solving the Hartree-...


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Most of your answers look good. For the geometry optimization of single-reference organic systems, B3LYP/big should be fine. MPn is bad for open-shell systems in general. MCSCF is the way to go if one has truly pathological multireference effects. CCSD(T)/huge is good any time you want to treat dispersion, but you'll find in the literature that (He)2 ...


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Here are some references that might be useful: http://pubs.acs.org/doi/abs/10.1021/cr00074a002 http://www.sciencedirect.com/science/article/pii/0167797785900036 http://books.google.com/books?id=Gt4pnp-UFhUC&lpg=PA853&vq=helgaker&pg=PA725#v=snippet&q=helgaker&f=false (if you see nothing, click next then prev). See http://www....


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