Quantum Mechanical Computational and Analysis Tools

ElemNet | GAMESS | QMView | Some Applications


GAMESS (General Atomic and Molecular electronic Structure System) is an ab initio molecular program originally developed through the National Resource for Computational Chemistry by M. Dupuis, D. Spangler, and J. Wendoloski. Wavefunctions can be of the RHF, ROHF, GVB, UHF, MCSCF, or CI type, with analytic energy hessions are available for RHF, ROHF, and one pair GVB functions. Elements through Radon can be used. A set of programs for graphical display of the results is included with the program. GAMESS is capable of performing a wide range of quantum chemical calculations such as:


MOPAC (version 6.00) is a general-purpose, semi-empirical molecular orbital program for the study of chemical reactions involving molecules, ions and linear polymers. It implements the semi-empirical Hamilitonians MNDO, MINDO/3, and AM1 and combines the calculations of vibrational spectra, thermodynamic quantities, isotopic substitution effects, and force constants in a fully integrated program. Elements parametrized at the MNDO level include, H, Li, Be, B, C, N, O, F, Al, Si, P, S, Cl, Cr, Ge, Br, Sn, Hg, Pb, and I. Within the electronic part of the calculation, molecular and localized orbitals, excited states up to sextets, chemical bond indices, charges, etc. are computed. Both intrinsic and dynamic reaction coordinates can be calculated. A transition-state location routine and two transition-state optimizing routines are available for studying chemical reactions. This version of the code runs on the Paragon platform.


QMView (Quantum Chemistry Viewing tool) has been designed to provide the chemist with an expansive array of molecular perspectives. QMView is an integrated visualization package which captilizes on the increased capabilities of new graphics systems to profile three-dimensional molecules not only by their common ball-and-stick or space-filling models, techniques which convey limited geometrical informatin, but also by three-demensional molecular orbitals, electron densities (differential and absolute), electrostatic potential gradients, vibrational normal modes, regional hydro- or lipophilicity. Each profile can be adjusted, updated and d presented three-dimensionally, fully colorized and in real time. This version of the code runs on the SGI platform.