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Teaching Materials (1-5 of 5)

1. CHEM 870 Tutorial 4: Basis Sets, Geometry Optimization, and Configuration Interaction

   Teaching Materials | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

   The main goal of these activities is to see the effect of the choice of basis set has on molecular geometry and bond strength (the dissociation energy). Including configuration interaction (or coupled-clusters) also improves a basis set, so is also explored in these activities.

2. CHEM 870 Tutorial 5: Normal Modes and IR Spectroscopy

   Teaching Materials | 20 Dec 2021 | Contributor(s):: Nicole Adelstein

   The main goal of these activities is to calculate the infrared absorbance spectra of N2, O2, and CO2. CO2 is a green house gas, while the diatomics make up the majority of gases in our atmosphere. Much of this tutorial is taken from material and spectra (“Figure 2”) by Tom Shattuck at...

3. ABINIT: First-Time User Guide

   Teaching Materials | 09 Jun 2009 | Contributor(s):: Benjamin P Haley

   This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit...

4. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

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   Teaching Materials | 13 Feb 2008 | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

   In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...

5. Computational Chemistry: An Introduction to Molecular Dynamic Simulations

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   Teaching Materials | 08 Dec 2006 | Contributor(s):: Shalayna Lair

   This module gives a brief overview of computational chemistry, a branch of chemistry concerned with theoretically determining properties of molecules. The fundamentals of how to conduct a computational project are discussed as well as the variety of different models that can be used. Because of...