The MedeA-MOPAC module provides flexible calculation setup and analysis capabilities to leverage the MOPAC semiempirical code within the MedeA environment. MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO (neglect of differential diatomic overlap) approximation.

MOPAC is designed for computational efficiency and parameterized to yield excellent results for organic systems. For large systems, and sampling large numbers of configurations, MOPAC provides computational throughput substantially beyond that accessible with first-principles methodologies, but based on a quantum mechanical methodology.


Key Benefits of MedeA-MOPAC

  • Efficiency and accuracy of semiempirical molecular orbital calculations within the MedeA environment leveraging builders, databases, computational execution, and analysis capabilities
    Powerful flowchart interface allows you to easily set up complex calculations
  • Any number of stages can be chained together to perform a detailed, reproducible calculation.
  • Flowcharts from any previous calculation can be edited and run again, on the same molecules or a different ones
  • Automatic analysis of the results
  • Rapid verification of all final and intermediate results through the web interface
  • Work with the JobServer and TaskServer to run your calculations on the appropriate hardware, centralizing the results

Computational characteristics:

  • Support for RM1, PM7, PM6, PM3, MNDOD, MNDO, and AM1 hamiltonians
  • Support for restricted and unrestricted Hartree-Fock methods and Pulay and Camp-King SCF convergence schemes
  • Full range of MOPAC minimization methodologies
  • IR/Raman and UV/Visible spectral simulations and analysis
  • Thermodynamic property analysis over a defined temperature range with support for a range distinct thermodynamic properties
  • Access to all MOPAC functionality through custom keyword stages