Tuesday, 12 April 2011

Playing GAMESS with Avogadro and wxMacMolPlt

I've put together a tutorial to show how to setup, run and analyse basic QM calculations using Avogadro, GAMESS and wxMacMolPlt (respectively). It is aimed at complete beginners to QM calculations (although with a basic knowledge of the theory).

You can check it out here.

The topics covered are:
  • Install required software
  • Looking at GAMESS output
  • Molecular orbitals of water
  • Vibrational frequencies of water
  • Effect of basis set
  • Conformations of a cyclohexane
Contributions to additional tutorials or suggestions for improvement are most welcome.

1 comment:

baoilleach said...

With Avo 1.0.3, no longer any need to rename to .gamout.