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  Electronic Structure (11)

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Semiempirical Methods Open in a new windowLink Details
- An overview of the theory, equations, and performance of the methods based on neglect of differential overlap, with emphasis on AM1, MNDO, and PM3.
- http://www.cup.uni-muenchen.de/oc/zipse/lv18099/semi1.html

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Gaussian Basis Set Open in a new windowLink Details
- Free download of many basis sets in different formats.
- http://www.emsl.pnl.gov/forms/basisform.html

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Relativistic Theory of Atoms and Molecules Open in a new windowLink Details
- Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.
- http://www.csc.fi/rtam/

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Quantum Simulations of Complex Many-Body Systems: Poster Presentations Open in a new windowLink Details
- From a 2002 conference sponsored by the John von Neumann Institute of Computing.
- http://www.fz-juelich.de/nic-series/volume11/volume11.html

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Quantum Simulations of Complex Many-Body Systems: Lecture Notes Open in a new windowLink Details
- From a 2002 conference sponsored by the John von Neumann Institute for Computing.
- http://www.fz-juelich.de/nic-series/volume10/volume10.html

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Simplified Introduction to Ab Initio Basis Sets. Terms and Notation Open in a new windowLink Details
- An article by Jan K. Labanowski.
- http://www.ccl.net/cca/documents/basis-sets/basis.html

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Introduction to Relativistic Quantum Chemistry Open in a new windowLink Details
- Lecture notes for a course taught at the University of Helsinki.
- http://www.chem.helsinki.fi/Education/RQC

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Linear Scaling Electronic Structure Methods Open in a new windowLink Details
- Lecture notes from a 2002 conference sponsored by the Institute for Pure and Applied Mathematics at the University of California, Los Angeles.
- http://www.ipam.ucla.edu/programs/es2002/

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Modern Methods and Algorithms of Quantum Chemistry: Poster Presentations Open in a new windowLink Details
- From a 2000 conference sponsored by the John von Neumann Institute for Computing.
- http://www.fz-juelich.de/nic-series/Volume2/Volume2.html

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Modern Methods and Algorithms of Quantum Chemistry: Proceedings (Second Edition) Open in a new windowLink Details
- From a 2000 conference sponsored by the John von Neumann Institute for Computing.
- http://www.fz-juelich.de/nic-series/Volume3/Volume3.html

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Computational Chemistry Comparison and Benchmark Database Open in a new windowLink Details
- Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods.
- http://srdata.nist.gov/cccbdb/

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