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Ab Initio and Density Functional
Directory > Science > Chemistry > Computational > Ab Initio and Density Functional

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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/
Reviews Rating: Not yet Rated Whois Check

Computational Chemistry Roadmap Summary
Identifies future scientific challenges in computational chemistry from the perspective of the U.S.
chemical industry.
http://www.oit.doe.gov/chemicals/visions_compchemistry.shtml
Reviews Rating: Not yet Rated Whois Check

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
Reviews Rating: Not yet Rated Whois Check

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
Reviews Rating: Not yet Rated Whois Check

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/
Reviews Rating: Not yet Rated Whois Check

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/
Reviews Rating: Not yet Rated Whois Check

Introduction to Relativistic Quantum Chemistry
Lecture notes for a course taught at the University of Helsinki.
http://www.chem.helsinki.fi/Education/RQC
Reviews Rating: Not yet Rated Whois Check

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
Reviews Rating: Not yet Rated Whois Check

 


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