Basis Sets and Performance (Lecture 3) NSF Computational Nanotechnology and Molecular Engineering Pan-American Advanced Studies Institutes (PASI) Workshop.
2011 10 月 6 日 Selected Chapters Budapest Fall 20111 Major methods The J matrix engine (Ahmadi & Almlöf, 1995; White & Head-Gordon, 1996; Shao &, Head-Gordon,
Basis Sets
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.
