Molecular Orbital PACkage (MOPAC) software free download, MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry.
Modern versions of MOPAC support 83 elements of the periodic table (H-La, Lu-Bi as atoms, Ce-Yb as ionic sparkles) and have expanded functionality for solvated molecules, crystalline solids, and proteins. MOPAC is compatible with other software to provide graphical user interfaces (GUIs), visualization of outputs, and processing of inputs. The most well-known GUIs that support MOPAC are Chem3D, WebMO, the Amsterdam Modeling Suite, and the Molecular Operating Environment. Jmol can visualize some MOPAC outputs such as molecular orbitals and partial charges. Open Babel supports conversion to and from MOPAC’s input file format.
Major features of MOPAC software
- Semiempirical models: AM1, PM3, PM6, PM7
- Geometry optimization
- Transition-state optimization
- Vibrational analysis
- COSMO solvation model
- Periodic boundary conditions (Gamma point only, no Brillouin zone sampling)
- MOZYME for closed-shell systems (linear-scaling electronic structure algorithm)
- Gas-phase thermodynamics
- Molecular polarizability
- Automatic hydrogenation for pre-processing of Protein Data Bank structures
- INDO spectroscopy
- Configuration interaction
- PARAM, a companion program for parameter optimization
Download MOPAC 23.2.2 Windows -15 MB
Download MOPAC 23.2.2 Linux – 15.8 MB
