Submitted by Christine Thomas / Ohio State University on Sat, 06/25/2011 - 14:04
My Notes

Groups of 2-4 students (depending on class size) are each assigned a different collaborative project that involves using DFT calculations to evaluate some of the principles of inorganic structure and bonding developed in lectures throughout the semester.  Each “project” involves comparing the computed properties (spectroscopic (IR), geometric,or relative energies) of a series of molecules and drawing conclusions about the observed differences using concepts developed in class. For each project, a handout is provided, describing the assigned task and providing insightful questions to guide their group discussions. Examples of assignments and the corresponding handouts are attached below.

Molecules are constructed and Gaussian 09 calculations are set up using the user-friendly Gaussview interface.  Each group project involves 4-8 calculations,enough that each student gets practice setting up a calculation.  Upon completion of their DFT calculations,each group of students collects their data and together they explain the IR results using concepts they learned in class.  

Attachment Size
Assignment #1.doc 76.5 KB
Assignment #2.doc 62 KB
Assignment #3.doc 55 KB
Assignment #4.doc 61 KB
Learning Goals

Upon completion of this assignment, students will be familiar with:

  •  the computational methods typically utilized in inorganic chemistry
  • the types of information that can (and cannot) be extracted from computational outputs.

Students will also be:

  • able to understand and interpret the computational results presented in papers in the current literature
  • familiar with procedures for setting up, running, and interpreting computational results using density functional theory (DFT) implemented by Gaussian 09.
Equipment needs

Assignment is written with Gaussian 09 in mind, but it is certainly adaptable to Spartan or WebMO.


Evaluation Methods

Upon completion of the assignment, each group of students gives a short PowerPoint presentation (10-15 minutes) describing their assigned computational project. Their results are described, reporting computed energetic and spectroscopic differences, and using calculated molecular orbital diagrams to explain key intrinsic differences between their computed compounds.

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Sibrina Collins / Marburger STEM Center (MSC) at Lawrence Technological University

Christine, I hope all is well. I am looking at the first problem set. One of the first things the students need to do for this assignment is complete geometry optimizations for each metal complex and then determine the crystal field splitting energy for each. Are you trying to draw correlations between the total electronic energy (in a.u./hatree units) with the crystal field energy for each complex?


Fri, 11/16/2012 - 20:22 Permalink
Shaun Schmidt / Washburn University

This looks interesting and will look at adopting for next time I teach this course.

Mon, 07/14/2014 - 10:29 Permalink
Marion Cass / Carleton College

Hello Christine (again...sorry my message sent before done),

1.  Do you have a file that outlines how youi build the molecules and what basis sets and level of theory you are using.

2. And are you interfacing with Gaussian using WebMO?




Fri, 02/02/2018 - 13:02 Permalink