Density Functional Theory

The subject of quantum chemistry may have reached an impasse. Keeping the discussion to ab initio quantum chemistry we now know how to do very large SCF calculations, thanks to the introduction of the Direct methodology by Almlof[1]. We can also manage to work with good basis sets for such calculations, although I consider that 6–31G* are not good enough, and probably something nearer to TZ2P is required for definitive SCF calculations.

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