Explorations in Computational Science Mathematica Chemistry Presenters Robert

Explorations in Computational Science: Mathematica Chemistry Presenters: Robert R. Gotwals, Jr. (“Bob 2”) Shodor Education Foundation National Computational Science Leadership Program (NCSLP) 1

Session Overview l l Short overview of Mathematica Hands-on: » Goal -> construct an entire notebook to calculate and visualize molecular orbitals – 1 s, 2 p – sigma and pi bonding, antibonding National Computational Science Leadership Program (NCSLP) 2

Mathematica Overview l Description Mathematica is a general software system for mathematical calculations and other applications. It is categorized as a symbolic algebra computing tool (along with Mat. Lab, Math. CAD, Live. Math, etc. ) It is the premier software system for handling numerical, symbolic, and graphical computations. A high-level programming language has been built-in, for fast and accurate solutions to technical problems. The program can be used as a visualization and sound generation system for functions and data, as a modeling and data analysis environment, or as a system for representing knowledge. The Notebook feature allows the user to create interactive documents that mix text and animated graphics with active formulas. The program is used globally by engineers, scientists, financial analysts, researchers, and students for technical computing. National Computational Science Leadership Program (NCSLP) 3

Mathematica Overview l l l Pros » Extremely powerful mathematical capabilities » Extremely powerful graphics (scientific visualization package) » Can create notebooks that integrate text-based readings, instructional graphics, mathematics and visualized results » WYSIWYG mathematics » Requires explicit understanding of computational algorithms Cons » Longer learning curve than STELLA or Excel » Requires explicit understanding of computational algorithms Be a NCSLP pioneer! Use Mathematica for your module! National Computational Science Leadership Program (NCSLP) 4

Hands-on Activity l Construct an entire Mathematica notebook that includes: » Headers, subheaders, readings » Downloaded graphics » Mathematical equations » Visualizations of molecular orbitals National Computational Science Leadership Program (NCSLP) 5