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 DIRECTORY/Science/Tech/Chemistry/Computational/Electronic Structure (11)
i0Computational Chemistry Comparison and Benchmark Database - http://srdata.nist.gov/cccbdb/ - Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods.
 
i0Gaussian Basis Set - http://www.emsl.pnl.gov/forms/basisform.html - Free download of many basis sets in different formats.
 
i0Introduction to Relativistic Quantum Chemistry - http://www.chem.helsinki.fi/Education/RQC - Lecture notes for a course taught at the University of Helsinki.
 
i0Linear Scaling Electronic Structure Methods - http://www.ipam.ucla.edu/programs/es2002/ - Lecture notes from a 2002 conference sponsored by the Institute for Pure and Applied Mathematics at the University of California, Los Angeles.
 
i0Modern Methods and Algorithms of Quantum Chemistry: Poster Presentations - http://www.fz-juelich.de/nic-series/Volume2/Volume2.html - From a 2000 conference sponsored by the John von Neumann Institute for Computing.
 
i0Modern Methods and Algorithms of Quantum Chemistry: Proceedings (Second Edition) - http://www.fz-juelich.de/nic-series/Volume3/Volume3.html - From a 2000 conference sponsored by the John von Neumann Institute for Computing.
 
i0Quantum Simulations of Complex Many-Body Systems: Lecture Notes - http://www.fz-juelich.de/nic-series/volume10/volume10.html - From a 2002 conference sponsored by the John von Neumann Institute for Computing.
 
i0Quantum Simulations of Complex Many-Body Systems: Poster Presentations - http://www.fz-juelich.de/nic-series/volume11/volume11.html - From a 2002 conference sponsored by the John von Neumann Institute of Computing.
 
i0Relativistic Theory of Atoms and Molecules - http://www.csc.fi/rtam/ - Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.
 
i0Semiempirical Methods - http://www.cup.uni-muenchen.de/oc/zipse/lv18099/semi1.html - An overview of the theory, equations, and performance of the methods based on neglect of differential overlap, with emphasis on AM1, MNDO, and PM3.
 
i0Simplified Introduction to Ab Initio Basis Sets. Terms and Notation - http://www.ccl.net/cca/documents/basis-sets/basis.html - An article by Jan K. Labanowski.
 
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