ATK in Education: Molecules

Building simple - and advanced - molecules in the Molecular Builder couldn't be easier! Start with a basic structure from the Molecular Cupboard (or from scratch), then add side-groups and replace individual atoms with simple operations. At each step, VNL will automatically adjust bond length and angles according to the specified hybridization, and also add and remove hydrogen atoms as needed. At the same time, the user has full control of the geometry via the Geometry Manager, where you can control the bond order, rotate bonds and groups, stretch bonds, etc, etc.

From that point it's just a few simple drags and clicks with the mouse to compute and visualize the full DFT molecular spectrum, molecular wave functions, the electron density, or the effective potential.

On a more advanced level, students can study transition states and activation energies for basic chemical reactions or catalytic reactions on surfaces, using the nudged elastic band module in ATK.