Electronic Structure
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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.
    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
     
  • Introduction to Relativistic Quantum Chemistry
    Lecture notes for a course taught at the University of Helsinki.
    http://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.
    http://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.
    http://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.
    http://www.fz-juelich.de/nic-series/Volume3/Volume3.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
     
  • 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
     
  • Relativistic Theory of Atoms and Molecules
    Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.
    http://www.csc.fi/rtam/
     
  • 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.
    http://www.cup.uni-muenchen.de/oc/zipse/lv18099/semi1.html
     
  • Sicklist Database
    List of molecules for which various quantum chemistry methods give poor agreement with experimental results. Also recommends alternative computational methods that give better results.
    http://srdata.nist.gov/sicklist/
     
  • 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
     
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    Electronic Structure

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