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