Quantum Computational Chemistry (QCC)  can be a fun, accessible, inclusive means for chemical learning...and Discovery!

The main research tool we use in our group is Density Functional Theory, or DFT.  DFT has emerged as both the gold standard and workhouse of computational materials science, because it offer a good balance between computational cost and accuracy.  

There are open source codes that are freely available, for anyone to use, to run DFT calculations!  We want to help those who are interested in QCC, and that is why we are posting our lessons and tutorials to open source computational packages on this site.

We also like using computational chemistry in inquiry guided learning of freshmen chemistry concepts, like the Aufbau principle and periodic trends!

We're just getting started, so please consider this site to be Under Construction.

We use the xy plotting tool grace in our lessons and tutorials.  For more info about grace, place visit:

Grace Home Page

PDF icon backgroundxmgraceplotting.pdf

We use the software OPIUM, which is designed for building pseudopotentials, for its all electron calculation capability.

OPIUM Home Page

PDF icon opium_operation.pdf

The follow lessons are used to familiarize students and new users with OPIUM.  

PDF icon hydrogen_lesson.pdf

PDF icon carbon-lesson.pdf

This link will take you to a video on running OPIUM in a virtual machine and how to set up and run basic calculations.  OPIUM in a VM: Carbon

These lessons are used in our lab exercises for first-year students focusing on the Aufbau Principle and Periodic Trends.  Please contact irene.metz@hawkeyecollege.edu for the instructor version of these exercises.

PDF icon aufbaugi_student.pdf

PDF icon trendsgi_student.pdf

PDF icon aufbauandtrends_student.pdf

PDF icon aufbauandtrends_studentv2.pdf

Irene Metz slides from BCCE: "Computational Chemistry in Community College Education and Research"

PDF icon metzbcceslides_1.pdf

For information about basic Linux commands, please look at the video below:

Introduction to Linux and Basic Linux Commands for Beginners