At RWTH Aachen University, they have used Maple successfully for many years to support student learning in their math and physics courses. But when Dr. Jan van Leusen, a lecturer in the Institute for Inorganic Chemistry, first learned of the Maple Quantum Chemistry Toolbox from RDMChem, he realized that it was time to bring Maple into the chemistry department, too!
Van Leusen teaches courses in inorganic chemistry at the university. Already familiar with Maple from his work in physics, he quickly realized that he could use Maple and the Quantum Chemistry Toolbox to enrich his lectures and enlighten his students. This add-on to Maple combines modern quantum chemistry software techniques with the mathematical power and usability of Maple to provide a comprehensive, easy-to-use environment for the parallel computation of the electronic energies and properties of molecules. The Quantum Chemistry Toolbox provides tools for lectures and self-study, from fully worked examples of introductory quantum mechanics problems to advanced approaches such as the complete active space method for molecular compounds. It can be used to study and understand molecules, design novel molecules for applications in engineering, molecular biology, and physics, and bring quantum mechanics and theoretical chemistry to life in the classroom.
Visualization is Key
Chemists often need know what the solutions to the wave functions of the Heidenberg operator look like, and that’s where Maple comes in. Van Leusen uses Maple with the Quantum Chemistry Toolbox to calculate and then visualize the s-, p-, d-, and f-orbitals using 3-D visualizations of various atoms besides the standard hydrogen atom. Additionally, he shows his students the calculations and visualizations of the molecular orbitals of small molecular compounds, like H2O, in order to develop and deepen their conceptual understanding. Using a single visualization, he can rotate the model interactively to show students different views that convey information about the different orbitals. This approach is vastly superior to his previous approach, which involved creating separate 2-D projections for each orbital, presenting them over multiple slides in his lecture, and requiring students to attempt to assimilate the information to build up their own mental image of the complete molecule. By using Maple, his students find the visualizations substantially easier to comprehend, so it is easier for them to understand both the underlying theory and how it applies to the specific molecules they are working with.
“The visualizations of molecules coming from Maple with the Quantum Chemistry Toolbox are invaluable as a learning tool,” says van Leusen. “With them, students can make the connection between the theory and the structure of specific molecules and how they bond together more quickly, more accurately, and with more confidence.”
Van Leusen also uses Maple to help answer questions outside of class. He has found the course materials that come with the Quantum Chemistry Toolbox particularly useful, and often turns to them to find an example that will answer a student’s question or help them understand something they are struggling with.
The visualizations of molecules coming from Maple with the Quantum Chemistry Toolbox are invaluable as a learning tool.”
Chemistry Software That’s Easy to Use
Van Leusen finds Maple and the Maple Quantum Chemistry Toolbox significantly easier to use than traditional computational chemistry tools, while still meeting all the needs of his courses. Other tools generally involve a lot of programming, special hardware, slow responses, and an environment where it is easy to make mistakes when setting up the problem without noticing. By contrast, Maple is highly intuitive, runs on a standard desktop computer, the results are returned quickly, and the use of standard notion means it’s easy tell when you’ve made a mistake.
“Working in Maple with the Quantum Chemistry Toolbox from RDMChem is highly intuitive. It almost feels like I just ask for what I’m looking for in a couple of sentences, provide a few details, and then Maple simply does it. It is much simpler than any other computational chemistry tool I’ve ever used, and more than meets my teaching needs.”
He also likes that Maple can find analytic solutions as well as numeric solutions, so it can be used to do exact calculations, and corresponding visualizations, in the case of a single electron.
After witnessing his success in engaging and enlightening his students, other professors in the department began to request van Leusen’s aid in creating visualizations to support their own lectures. Today, visualizations of molecules created in Maple using the Quantum Chemistry Toolbox from RDMChem are used in many courses in first and third year inorganic chemistry and even beyond, such as in chemistry courses taken by biology students and preparatory courses offered to incoming students prior to the beginning of their first year.
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