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GAMESS is a computational chemistry software program and stands for General Atomic and Molecular Electronic Structure System.The original Quantum Chemistry Program Exchange (QCPE) code of GAMESS split in 1981 and now the three version differ considerably:
In 1981, the code base split into GAMESS (US) and GAMESS (UK) variants, which now differ significantly. GAMESS (US) is maintained by the members of the Gordon Research Group at Iowa State University. [7] GAMESS (US) source code is available as source-available freeware, but is not open-source software, due to license restrictions.
PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is a reduction in cost for academic users and a site license.
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods.
General Atomic and Molecular Electronic Structure System (GAMESS-UK) is a computer software program for computational chemistry. The original code split in 1981 into GAMESS-UK and GAMESS (US) variants, which now differ significantly. Many of the early developments in the UK version arose from the earlier UK based ATMOL program, which, unlike ...
Firefly, formerly named PC GAMESS, is an ab initio computational chemistry program for Intel-compatible x86, x86-64 processors based on GAMESS (US) sources. However, it has been mostly rewritten (60-70% of the code), especially in platform-specific parts (memory allocation, disk input/output, network), mathematic functions (e.g., matrix operations), and quantum chemistry methods (such as ...
Firefly (formerly named PC GAMESS) [3] [4] [5] covers a wide range of quantum chemistry methods. Ascalaph Designer is free and open-source software , released under the GNU General Public License, version 2 (GPLv2).
Creates an input file for computational chemistry packages. Reads output from the ab initio packages, and supports a number of other formats. Displays molecular orbitals or electron density as contour plots or 3D grid plots and output to a number of graphical formats. Animates molecular vibrations, contours, isosurfaces and rotation.
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