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: Chemistry: Computational: Electronic Structure
See Also:
- 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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