Introduction to GAMESS calculations

Contents:

• Install required software
• Looking at GAMESS output
  • Example output file
  • Questions
• Molecular orbitals of water
  • Create an initial 3D structure
  • Generate the GAMESS input file
  • Run GAMESS
  • Investigate the geometry optimisation
  • Look at the electrostatic potential
  • Visualise the orbitals
• Vibrational frequencies of water
  • Create the GAMESS input file and run GAMESS
  • Analyse the frequencies
  • Visualise the normal modes
• Effect of basis set
  • Running GAMESS
  • Analyse
• Conformations of a cyclohexane
  • Create an initial structure
  • Generate conformations interactively
  • Calculate accurate energies