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Erschienen in:
1994 | OriginalPaper | Buchkapitel
Density Functional Theory
verfasst von : Nicholas C. Handy
Erschienen in: Lecture Notes in Quantum Chemistry II
Verlag: Springer Berlin Heidelberg
Enthalten in: Professional Book Archive
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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 Almlöf[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.