Mopac2000

MOPAC is a general-purpose semiempirical quantum mechanics package for the study of chemical properties and reactions in gas, solution or solid-state. MOPAC is used to directly predict numerous chemical and physical properties such as Gibbs free energies, activation energies, reaction paths, dipole moments, non-linear optical properties and infrared spectra, etc. It is also used as the basis of quantitative structure-property (or activity) relationships, to predict a wide variety of biological and other properties including, carcinogenicity, vapor pressure, water solubility, and reaction rates, etc. The patented MOZYME algorithms in MOPAC 2000 allow calculations that used to take days or weeks on a supercomputer, to be performed in just minutes on a Pentium-based personal computer. The electronic properties of systems with thousands of atoms, including proteins, polymers, semiconductors and crystals, can now be calculated in just minutes or hours. MOPAC includes the semiempirical Hamiltonians, MNDO, MINDO/3, AM1, PM3 and MNDO-d. These methods have been calibrated using experimental data for thermodynamic properties such as heats of formation. MOPAC is the most widely distributed semiempirical quantum mechanics program in use throughout the world, with over 50,000 licensed copies. It has been developed over the past 15 years under the direction of Dr. J. J. P. Stewart. The latest version, MOPAC 2000, is fully supported by Fujitsu Limited and runs on a wide variety of platforms from personal computers with Windows NT/95/98, to parallel supercomputers under UNIX.