Computational Chemistry

This was a 30-hour workshop designed to introduce high school students to the investigation of
chemical structure and behavior through the application of computational chemistry techniques.
Using state-of-the-art research-level software on high-performance scientific workstations and
desktop computers, students created molecules, performed a variety of calculations and
manipulations of those molecules, and learned to communicate their observations and findings to
both lay and professional audiences. The fundamental computational techniques used included
*ab initio* and semiempirical methods, two chemistry techniques that allow chemists to investigate the
behaviors of molecules up to several hundred atoms in size.

The workshop involved formal lectures, structured hands-on labs and activities, and the opportunity to work collaboratively with other students on a small research project.

We expect that, upon completion of this workshop, students will be able to provide authentic and appropriate answers/discussions to the following questions: :

- What is the role and purpose of computational chemistry? What does computational chemistry allow us to do that cannot be done using "traditional" (i.e. wet ) chemistry?
- What is the fundamental mathematical expression that needs to be solved in doing computational chemistry? What are the terms in this equation, what is their significance, what variations can be used?
- What are the approximations that can be used in doing computational chemistry? What are the pros and cons of the various approximations? How does choice of approximation affect the results, the computing time, etc.
- There are roughly three different "flavors" to computational chemistry: ab initio methods, semiempirical methods, and molecular mechanics/molecular dynamics. What are these methods? How do they differ?
- What are the fundamental units of measure used by computational chemists? What are some different ways that these fundamental units might be expressed?
- What are some of the computer codes that one might use to do computational chemistry? What platforms are needed for these codes, what are the strengths and limitations of these codes?

- create molecules using a graphical builder, and perform basic operations (such as minimization).
- build, submit, and interpret a variety of calculations on a given molecule, such as geometry optimizations, frequency calculations, and transition structures.
- create, understand and explain various visualizations and animations, such as molecular orbitals, transition energy curves, and vibrational frequencies.
- conceive, implement, and provide an analysis to a small research question in a collaborative environment, and be able to communicate the results of that analysis in a variety of formats to diverse audiences.