MedeA® -Gaussian

MedeA-Gaussian provides Gaussian 09, state-of-the-art, ab initio simulation capabilities using localized basis functions in the Medea environment. Gaussian is the world leading molecular ab initio simulation tool and MedeA-Gaussian enables the automated determination of total energies, minimum energy structures, vibrational spectra, polarizabilities and thermochemistry using MedeA® workflows and flowcharts. Full integration with the MedeA JobServer and TaskServer allows you to employ the power of large computing clusters, organize and schedule calculations, and to analyze results interactively.

MedeA-Gaussian

Theory types

  • Hartree-Fock
  • Density Functional Theory
  • Moller-Plesset
  • Coupled Cluster

Properties

  • Total energies
  • Minimum energy structures
  • Vibrational analysis
  • IR and Raman spectra
  • Thermochemical analysis
  • Polarisability
  • Molecular orbitals, charge and magnetization density

Integration with MedeA

  • Automated job creation via the MedeA GUI
  • High throughput property determination using flowcharts and structure lists
  • Compute resource management provided by the MedeA JobServer and TaskServer
  • Storage of results and calculation details
  • Graphical and volumetric analysis of results

Required MedeA Modules