Computational Chemistry Portal

GAMESS (General Atomic and Molecular Electronic Structure System) is a computational chemistry program for performing general ab-initio and density functional calculations. It is designed to run on high-performance parallel supercomputers as well as conventional workstations. GAMESS is capable of computing different types SCF wavefunctions which are RHF, ROHF, UHF, GVB, and MCSCF by applying correlation corrections such as Configuration Interaction, Perturbation Theory, Coupled-Cluster approaches, and Density Functional Theory approximation. Using GAMESS it is possible to perform computations such as geometry optimization, transition state location, reaction path following and Solvent effects. Computations are also capable of predicting vibrational frequencies and NMR chemical shifts.