GAMESS: Open Source Quantum Chemistry Software


GAMESS, or General Atomic and Molecular Electronic Structure System, is a general purpose electronic structure code for computational chemistry. Its primary focus is on ab initio quantum chemistry calculations. The software can also do density functional theory calculations and other semi-empirical calculations (Austin Model 1, Parameterization Model 3), quantum mechanics/molecular mechanics (QM/MM) calculations, and can handle solvent effects. GAMESS has several fragmentation methods that can scale to as many as 260,000 cores, so users can apply GAMESS to very large molecular species.

GAMESS has 150,000 users in over 100 countries. The software is developed by Ames Laboratory scientist Mark Gordon, who is also the Francis M. Craig Distinguished Professor of Chemistry at Iowa State University, along with many members of his group and colleagues around the world. 

GAMESS runs on nearly all computer systems, from large parallel systems to workstations to desktops to laptops, in scalar or parallel fashion. A site license for GAMESS is available at no cost to both academic and industrial users.

For more information, visit the GAMESS Website.