Science » Chemistry » Computational » Ab Initio and Density Functional (alphabet): Computational Chemistry Comparison and Benchmark Database, Gaussian Basis Set, Introduction to Relativistic Quantum Chemistry, Linear Scaling Electronic Structure Methods ...


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23 November, 2008

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Computational Chemistry Comparison and Benchmark Database (Popularity:

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Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods.

Gaussian Basis Set (Popularity:

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Free download of many basis sets in different formats.

Introduction to Relativistic Quantum Chemistry (Popularity:

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Lecture notes for a course taught at the University of Helsinki.

Linear Scaling Electronic Structure Methods (Popularity:

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Lecture notes from a 2002 conference sponsored by the Institute for Pure and Applied Mathematics at the University of California, ...

Modern Methods and Algorithms of Quantum Chemistry: Poster Presentations (Popularity:

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From a 2000 conference sponsored by the John von Neumann Institute for Computing.

Modern Methods and Algorithms of Quantum Chemistry: Proceedings (Second Edition) (Popularity:

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From a 2000 conference sponsored by the John von Neumann Institute for Computing.

Quantum Simulations of Complex Many-Body Systems: Lecture Notes (Popularity:

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From a 2002 conference sponsored by the John von Neumann Institute for Computing.

Quantum Simulations of Complex Many-Body Systems: Poster Presentations (Popularity:

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From a 2002 conference sponsored by the John von Neumann Institute of Computing.

Relativistic Theory of Atoms and Molecules (Popularity:

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Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.

Semiempirical Methods (Popularity:

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An overview of the theory, equations, and performance of the methods based on neglect of differential overlap, with emphasis on ...

Sicklist Database (Popularity:

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List of molecules for which various quantum chemistry methods give poor agreement with experimental results. Also recommends alternative computational methods ...

Simplified Introduction to Ab Initio Basis Sets. Terms and Notation (Popularity:

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An article by Jan K. Labanowski.