Presentation of the Molekel visualization program given at the ACS national meeting in August 2009. Shows how Molekel can be used to visualize quantum chemistry data.

1. Molekel – a visualization tool for quantum chemistry data U. Varetto, M. G. Giuffreda, Y. Jang Molekel – ACS meeting – August 2009 Swiss National Supercomputing Centre (CSCS)

3. Molekel – ACS meeting – August 2009

6. Molekel – ACS meeting – August 2009

9. Features Molekel – ACS meeting – August 2009 Electrostatic Potential (with MEP)

10. Features Molekel – ACS meeting – August 2009 Molecular orbitals (standard transparency)

11. Features Molekel – ACS meeting – August 2009 Molecular orbitals (correct transparency)

12. Features Molekel – ACS meeting – August 2009 Vibrational modes & spectra

13. Features Molekel – ACS meeting – August 2009 Plane probe for scalar field visualization

16. Molekel – ACS meeting – August 2009

20. How-to – data generation Molekel – ACS meeting – August 2009 $ RunGauss #P HF/6-31G** gfoldprint pop=full cube=Potential,Prop generated from turbomolecoords 0 1 H -3.562 1.219 0.000 H -5.673 -2.437 0.000 H -7.783 1.218 0.000 Cl -3.026 -1.528 0.000 Cl -8.319 -1.528 0.000 Cl -5.673 3.056 0.000 C -5.673 1.337 0.000 C -4.515 0.669 0.000 C -4.515 -0.668 0.000 C -5.673 -1.337 0.000 C -6.831 -0.668 0.000 C -6.831 0.668 0.000 Gaussian input Gaussian output (log)

28. Molekel – ACS meeting – August 2009