GAMESS is an ab initio electronic structure program used by chemists to compute molecular wave functions of several types (RHF, UHF, ROHF, GVB, MCSCF, or CI). The energy derivatives of these wave functions can also be computed, permitting structure saddle point location, reaction path following, and vibrational analysis. Individual molecular orbitals, total electron density, and electrostatic potentials are displayed using the X Window System(tm).
Michael Schmidt
Iowa State University 315 Wilhelm Hall Ames, IA 50011-3020 USA 515-294-9796 mike@si.fi.ameslab.gov