GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles.
A page run by the center for computational studies of electronic structure and spectroscopy of open-shell and electronically excited species. Links to educational material on quantum chemistry, a forum, and free software are found here.
The Computational Chemistry Comparison and Benchmark Database (CCCBDB) contains links to experimental and computational thermochemical data for a selected set of gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.
This site provides thermochemical, thermophysical, and ion energetics data compiled by NIST under the Standard Reference Data Program for over 40,000 compounds.
The Quantum Chemistry Literature DataBase (QCLDB) is a database of those papers published after 1978 which treat ab initio calculations of atomic and molecular electronic structure. From about thirty core journals they are collected, surveyed, and given proper tags revealing the content and essence of the paper by the group of young Japanese quantum chemists. Those theoretical works even without reporting any computational results are also collected which are judged to have significant relevance to ab initio calculations, while no semi-empirical calculations are included. QCLDB is finally edited and copyrighted by Quantum Chemistry DataBase Group (QCDBG).
PyQuante is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, but has many "rate-determining" modules also written in C for speed.
NWChem is an electronic structure package that features MC-SCF, MPn, CC, CI, and DFT methods. Properties, solvation models, QM/MM, and MD simulations are also possible.
GAMESS-US is a full-featured electronic structure software package with MC-SCF, CC, DFT, and CI wave functions. QM/MM, FMO, solvation, and MD calculations are also possible.
COLUMBUS is a collection of programs for high-level ab initio molecular electronic structure calculations. The programs are designed primarily for extended multi-reference (MR) calculations on electronic ground and excited states of atoms and molecules.
Python is a programming language that lets you work more quickly and integrate your systems more effectively. You can learn to use Python and see almost immediate gains in productivity and lower maintenance costs.
Grace is a WYSIWYG 2D plotting tool for the X Window System and M*tif. Grace runs on practically any version of Unix-like OS. As well, it has been successfully ported to VMS, OS/2, and Win9*/NT/2000/XP (some minor functionality may be missing, though).
Since 1997, Software Carpentry has taught scientists and engineers the concepts, skills, and tools they need to use and build software more productively. All of the content is freely available under a Creative Commons license, and we are constantly adding and updating lectures, videos, and exercises.
A database containing many publicly available Gaussian basis sets for quantum chemistry calculations, including literature references. The basis sets can be displayed in input formats suitable for a number of quantum chemistry programs.