Home >> Science >> Chemistry >> Computational >> Ab Initio and Density Functional Computational Chemistry Comparison and Benchmark Database Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods. Modern Methods and Algorithms of Quantum Chemistry: Proceedings (Second Edition) From a 2000 conference sponsored by the John von Neumann Institute for Computing. Modern Methods and Algorithms of Quantum Chemistry: Poster Presentations From a 2000 conference sponsored by the John von Neumann Institute for Computing. Linear Scaling Electronic Structure Methods Lecture notes from a 2002 conference sponsored by the Institute for Pure and Applied Mathematics at the University of California, Los Angeles. Sicklist Database List of molecules for which various quantum chemistry methods give poor agreement with experimental results. Also recommends alternative computational methods that give better results. Introduction to Relativistic Quantum Chemistry Lecture notes for a course taught at the University of Helsinki. Simplified Introduction to Ab Initio Basis Sets. Terms and Notation An article by Jan K. Labanowski. Quantum Simulations of Complex Many-Body Systems: Lecture Notes From a 2002 conference sponsored by the John von Neumann Institute for Computing. Quantum Simulations of Complex Many-Body Systems: Poster Presentations From a 2002 conference sponsored by the John von Neumann Institute of Computing. Relativistic Theory of Atoms and Molecules Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.
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