Structural Biology Software Database
Application Index Record
| Category: Quantum Chemistry Calculation |
| GAMESS-US (The General Atomic and Molecular Electronic Structure System) |
| Last Update: 02-28-2001 |
| Description: GAMESS is a program for ab initio quantum chemistry. Briefly, GAMESS can compute wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF, with CI and MP2 energy corrections available for some of these. Analytic gradients are available for these SCF functions, for automatic geometry optimization, transition state searches, or reaction path following. Computation of the energy hessian permits prediction of vibrational frequencies. A variety of molecular properties, ranging from simple dipole moments to frequency dependent hyperpolarizabilities may be computed. Many basis sets are stored internally, and together with effective core potentials, all elements up to Radon may be included in molecules. Several graphics programs are available for viewing of the final results. Many of the computational functions can be performed using direct techniques, or in parallel on appropriate hardware. A site license for GAMESS is available at no cost to both academic and industrial users. GAMESS runs on nearly all computer systems, workstations or mainframes, scalar or parallel. |
| Homepage: http://www.msg.ameslab.gov/GAMESS/GAMESS.html |
This page generated by SoftDB, developed by the Theoretical Biophysics Group at the University of Illinois.
Please contact biosoftdb@ks.uiuc.edu with questions or suggestions.
