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Encyclopaedia search for Electronic Structure
How to link to Electronic Structure
Electronic Structure - Related Categories
Science: Physics: Quantum Mechanics - 315 sites
Electronic Structure - Web Sites
Computational Chemistry Comparison and Benchmark Database
Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods.
url: srdata.nist.gov/cccbdb/
Gaussian Basis Set
Free download of many basis sets in different formats.
url: www.emsl.pnl.gov/forms/basisform.html
Introduction to Relativistic Quantum Chemistry
Lecture notes for a course taught at the University of Helsinki.
url: www.chem.helsinki.fi/Education/RQC
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.
url: www.ipam.ucla.edu/programs/es2002/
Modern Methods and Algorithms of Quantum Chemistry: Poster Presentations
From a 2000 conference sponsored by the John von Neumann Institute for Computing.
url: www.fz-juelich.de/nic-series/Volume2/Volume2.html
Modern Methods and Algorithms of Quantum Chemistry: Proceedings (Second Edition)
From a 2000 conference sponsored by the John von Neumann Institute for Computing.
url: www.fz-juelich.de/nic-series/Volume3/Volume3.html
NWChem
Software for electronic structure calculation and molecular dynamics simulations. Includes documentation, information on how to obtain the software, and tutorials.
url: www.emsl.pnl.gov/docs/nwchem/nwchem.html
Quantum Simulations of Complex Many-Body Systems: Lecture Notes
From a 2002 conference sponsored by the John von Neumann Institute for Computing.
url: www.fz-juelich.de/nic-series/volume10/volume10.htm....
Quantum Simulations of Complex Many-Body Systems: Poster Presentations
From a 2002 conference sponsored by the John von Neumann Institute of Computing.
url: www.fz-juelich.de/nic-series/volume11/volume11.htm....
Semiempirical Methods
An overview of the theory, equations, and performance of the methods based on neglect of differential overlap, with emphasis on AM1, MNDO, and PM3.
url: www.cup.uni-muenchen.de/oc/zipse/lv18099/semi1.htm....
Simplified Introduction to Ab Initio Basis Sets. Terms and Notation
An article by Jan K. Labanowski.
url: www.ccl.net/cca/documents/basis-sets/basis.html
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