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Electronic Structure (12)

See Also:

Top/Science/Physics/Quantum Mechanics

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.
http://srdata.nist.gov/cccbdb/

» Gaussian Basis Set
Free download of many basis sets in different formats.
http://www.emsl.pnl.gov/forms/basisform.html

http://www.chem.helsinki.fi/Education/RQC

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

http://www.ipam.ucla.edu/programs/es2002/

» 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.
http://www.ipam.ucla.edu/programs/es2002/

http://www.fz-juelich.de/nic-series/Volume2/Volume2.html

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

http://www.fz-juelich.de/nic-series/Volume3/Volume3.html

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

http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

» NWChem
Software for electronic structure calculation and molecular dynamics simulations. Includes documentation, information on how to obtain the software, and tutorials.
http://www.emsl.pnl.gov/docs/nwchem/nwchem.html

http://www.fz-juelich.de/nic-series/volume10/volume10.html

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

http://www.fz-juelich.de/nic-series/volume11/volume11.html

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

http://www.fz-juelich.de/nic-series/Volume3/hess.pdf

» Relativistic Electronic Structure Calculations for Atoms and Molecules
Paper by Markus Reiher and Bernd A Hess outlining theoretical methods for calculations on atoms and molecules in a relativistic quantum-mechanical framework.
http://www.fz-juelich.de/nic-series/Volume3/hess.pdf

http://www.ccl.net/cca/documents/basis-sets/basis.html

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

» hBar Lab
Web-based service, where users pay to be provided with calculations of molecular properties such as ionization energy or geometry of a target molecule.
http://www.hbar-lab.com

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Last Updated: 2007-01-02 17:55:19

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