Electronic Structure Computational Chemistry

Software for electronic structure calculation and molecular dynamics simulations. Includes documentation, information on how to obtain the software, and tutorials.

• Top/Science/Physics/Quantum Mechanics

• Introduction to Relativistic Quantum Chemistry - Lecture notes for a course taught at the chemistry University of Helsinki.
• Quantum Simulations of Complex Many-Body Systems: Lecture Notes - From a 2002 conference sponsored by the John von Neumann computational Institute for Computing.
• NWChem - Software for electronic structure calculation and molecular dynamics chemistry simulations. computational Includes documentation, information on how to chemistry obtain the software, and computational tutorials.
• Semiempirical Methods - An overview of the theory, equations, and performance of the chemistry methods based on neglect of differential overlap, with emphasis on chemistry AM1, MNDO, and PM3.
• Modern Methods and Algorithms of Quantum Chemistry: Poster Presentations - From a 2000 conference sponsored by the John chemistry von Neumann computational Institute for Computing.
• Computational Chemistry Comparison and Benchmark Database - Compares experimental properties of small gas phase molecules electronic structure with chemistry properties computed using a variety of ab electronic structure initio methods.
• Simplified Introduction to Ab Initio Basis Sets. Terms and Notation - An article by Jan K. Labanowski.
• Quantum Simulations of Complex Many-Body Systems: Poster Presentations - From a 2002 conference sponsored by the John computational von Neumann Institute of Computing.
• Modern Methods and Algorithms of Quantum Chemistry: Proceedings (Second Edition) - From a 2000 conference sponsored by the John chemistry von Neumann chemistry Institute for 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.
• Gaussian Basis Set - Free download of many basis sets in different formats.

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