ab initio and density functional
Science, Chemistry, Computational, Ab Initio and Density Functional
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- An overview of the theory, equations, and performance of the methods based on neglect of differential overlap, with emphasis on AM1, MNDO, and PM3.
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- An article by Jan K. Labanowski.
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- Lecture notes for a course taught at the University of Helsinki.
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- From a 2002 conference sponsored by the John von Neumann Institute of Computing.
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- Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.
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- Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods.
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- From a 2000 conference sponsored by the John von Neumann Institute for Computing.
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- From a 2002 conference sponsored by the John von Neumann Institute for Computing.
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- Free download of many basis sets in different formats.
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- From a 2000 conference sponsored by the John von Neumann Institute for Computing.
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- List of molecules for which various quantum chemistry methods give poor agreement with experimental results. Also recommends alternative computational methods that give better results.
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- Lecture notes from a 2002 conference sponsored by the Institute for Pure and Applied Mathematics at the University of California, Los Angeles.
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