MO-G Functionality

Semi-empirical Hamiltonians: MNDO, MINDO/3, AM1, PM3, MNDO-d, and PM5.

Transition metals: Sc, Ti, Zr, V, Cr, Mo, Fe, Co, Ni, Pd, Pt, Cu, Ag, Zn, Cd, and Hg.

Optimization: MOPAC uses the very robust Baker's Eigenvector Following procedure as the default geometry optimizer. Other options include: Broyden-Fletcher-Goldfarb-Shanno (BFGS), Davidon-Fletcher-Powell (DFP), Sigma, and McIver-Komornicki. Mixed internal and Cartesian coordinate input is allowed.

SCF Procedures: Restricted Hartree-Fock, Unrestricted Hartree-Fock, SCF-CI.

Giant Molecules: MOZYME method for solving the SCF equations is implemented that scales linearly in time and memory usage with the size of the system. The electronic properties of systems with more than 20,000 atoms, including proteins, polymers, semiconductors, and crystals can now be calculated in minutes.

Solvent effects: the linear COSMO technique and the Tomasi method (MST).

Electric Fields: the effect of applied external electric fields can be modeled.

Electrostatic Potentials: MO-G embodies two electrostatic potential methods, the Wang-Ford Parametric Electrostatic Potential (PMEP) and Merz-Besler ESP methods.

Vibrations: the normal modes of vibration of ground state and transition state systems can be calculated, including the force constants and effective mass. Isotopic substitution effects can be modeled.

Thermodynamic quantities: partition functions, enthalpies, heat capacities, and entropies can be calculated for any temperature, or range of temperatures.

Quantum Molecular Dynamics: MO-G can perform dynamics calculations as a function of time at constant total energy, controlled reduction of kinetic energy (cooling or simulated annealing) and controlled increasing kinetic energy (heating).