- Amber
- Assisted Model Building with Energy Refinement provides source code releases, version updates, manuals, and program packages.
- CCL Fortran
- Collection of computation chemistry-related programs includes sources and ReadMe files.
- Combustion Simulations
- Contains archive of source codes for mechanism and chemical kinetic software.
- Computational Chemistry
- Features Icon-edit and Bicon-CEdit Fortran programs, with sources, examples, manuals, and brief descriptions.
- Dalton
- Molecular electronic structure program provides manual, notes, and patch release.
- Dirac Program Package
- Shows Fortran code for molecular computation tutorials with examples, manuals, and version release.
- graphatom
- Presents program for electronic energy and atom density computations. Provides sample script and plot, and source code.
- Natural Bond Orbital
- Describes NBO Macintosh and Gaussian versions. Includes FAQs, tutorials and sample codes, manual, and keywords with figures.
- Projector Augmented Wave
- Electronic structure computation contains manuscripts, notes, user guide, and source code versions.
- Quantum Mechanics in Chemistry
- Contains ReadMe files, source codes, and input and output examples based from the book.
- Schatz
- Chemistry professor provides archives of publications and research with project source codes.
- Simulation of Electrochemical Systems
- Contains Fortran language-written programs for various simulations.
- University of Western Australia Theoretical Chemistry: Tonto
- Freeware package for calculations provides version release, feature list, and test jobs with scripts.
- WavePacket
- Program package simulation tool contains figures, descriptions, FAQs, source code releases, and installation instructions.
- Wien2k
- Electron structure performance computations with highlight list, software requirements, FAQs, and example codes.
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