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Basis Sets and Performance (Lecture 3) NSF Computational Nanotechnology and Molecular Engineering Pan-American Advanced Studies Institutes (PASI) Workshop
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Basis Sets with: { μ } – a set of known functions For UHF wave-functions two sets of coefficients are needed: if μ AO LCAO-MO if μ AO LCBF-MO
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CLASS EXAMPLE – PROBABILITIES: For a H atom in the ground electronic state find the total probability that the electron and the nucleus (proton) occupy
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Basis Sets
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Solar Physics & upper-Atmosphere Research Group Robert Erdélyi University of SheffieldPPARC ASSSP 2006 31 Aug – 4 Sep
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Atomic Orbitals on a Computer
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