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Electronic Structure

Science > Chemistry > Computational > Electronic Structure

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	http://www.emsl.pnl.gov/docs/nwchem/nwchem.html - http://www.emsl.pnl.gov/docs/nwchem/nwchem.html Software for electronic structure calculation and molecular dynamics simulations. Includes documentation, information on how to obtain the software, and tutorials.
	Computational 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.
	Gaussian Basis Set - http://www.emsl.pnl.gov/forms/basisform.html Free download of many basis sets in different formats.
	Quantum 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.
	Simplified 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.

	Modern 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.
	Introduction to Relativistic Quantum Chemistry - http://www.chem.helsinki.fi/Education/RQC Lecture notes for a course taught at the University of Helsinki.
	Linear 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.
	Semiempirical 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.
	Modern 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.

Quantum 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.

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