Computational Chemistry Comparison and Benchmark Database
Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods.
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.
Simplified Introduction to Ab Initio Basis Sets. Terms and Notation
An article by Jan K. Labanowski.
Introduction to Relativistic Quantum Chemistry
Lecture notes for a course taught at the University of Helsinki.
Relativistic Theory of Atoms and Molecules
Searchable database of journal articles focusing largely (but not exclusively) on relativistic ab initio quantum chemical calculations.
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.
Gaussian Basis Set
Free download of many basis sets in different formats.
Modern Methods and Algorithms of Quantum Chemistry: Poster Presentations
From a 2000 conference sponsored by the John von Neumann Institute for Computing.
Modern Methods and Algorithms of Quantum Chemistry: Proceedings (Second Edition)
From a 2000 conference sponsored by the John von Neumann Institute for Computing.
Quantum Simulations of Complex Many-Body Systems: Lecture Notes
From a 2002 conference sponsored by the John von Neumann Institute for Computing.
Quantum Simulations of Complex Many-Body Systems: Poster Presentations
From a 2002 conference sponsored by the John von Neumann Institute of Computing.
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.
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