Basis Sets and Performance (Lecture 3) NSF Computational Nanotechnology and Molecular Engineering Pan-American Advanced Studies Institutes (PASI) Workshop.
CLASS EXAMPLE – PROBABILITIES: For a H atom in the ground electronic state find the total probability that the electron and the nucleus (proton) occupy.
Basis Sets
Solar Physics & upper-Atmosphere Research Group Robert Erdélyi University of SheffieldPPARC ASSSP 2006 31 Aug – 4 Sep.
Atomic Orbitals on a Computer .
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.
