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.
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.
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.
Molden is a package for displaying Molecular Density from the Ab Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN and the Semi-Empirical packages Mopac/Ampac, it also supports a number of other programs via the Molden Format. Molden reads all the required information from the GAMESS / GAUSSIAN outputfile. Molden is capable of displaying Molecular Orbitals, the electron density and the Molecular minus Atomic density.
cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. The current version parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro, ORCA and Firefly.
This site contains details of various point-group symmetries, their inter-relations and specific information regarding dipole-transition selection rules.
Project summary
ESTEST (es-test) is a framework to facilitate the verification and comparison of Electronic Structure codes like Qbox, Quantum Espresso, Siesta, ABINIT, and The Exciting Code. The ESTEST framework consists of three components: automated input/output handling; translation to unified-representation (UR) XML format tools; rich web interface.
Gabedit is a graphical user interface to computational chemistry packages like Gamess-US, Gaussian, Molcas, Molpro, MPQC, OpenMopac, Orca, PCGamess, Q-Chem and DALTON.
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).
SAPT is a collection of computer codes designed to implement the many-body (body = electron) version of Symmetry-Adapted Perturbation Theory for intermolecular interactions. This code has been extensively used in studies of intermolecular forces. For a description of SAPT see: B. Jeziorski, R. Moszynski, and K. Szalewicz “Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes”, Chem. Rev. 94, 1887-1930 (1994).
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.
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.
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.
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.
W. Duch, and G. Diercksen. The Journal of Chemical Physics, 101 (4):
3018-3030(August 1994)Multi-reference form of the Davidson correction given here..
K. Irikura. volume 677 of ACS Symposium Series, chapter 22, page 402--418. American Chemical Society, Washington, (February 1998)Updated edition at CCCBDB..