Computational Chemistry Comparison and Benchmark D
Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods.
Gaussian Basis Set
Free download of many basis sets in different formats.
Introduction to Relativistic Quantum Chemistry
Lecture notes for a course taught at the University of Helsinki.
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.
Modern Methods and Algorithms of Quantum Chemistry
From a 2000 conference sponsored by the John von Neumann Institute for Computing.
Modern Methods and Algorithms of Quantum Chemistry
From a 2000 conference sponsored by the John von Neumann Institute for Computing.
Quantum Simulations of Complex Many-Body Systems:
From a 2002 conference sponsored by the John von Neumann Institute for Computing.
Quantum Simulations of Complex Many-Body Systems:
From a 2002 conference sponsored by the John von Neumann Institute of Computing.
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.
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. T
An article by Jan K. Labanowski.