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

    20 Dec 2021 | Teaching Materials | 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 6: Binding Energy, DFT, and CO2 Capture

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

    The main goal of these activities is to calculate the binding energy of CO2 to linker molecules in metal organic frameworks (MOFs). CO2 is a greenhouse gas. One necessary component of combating climate change is removing CO2 from the atmosphere. We will use density functional theory (DFT)...

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

    20 Dec 2021 | Teaching Materials | 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...

  4. CHEM 870 Lecture 1: Introduction and Variational Method Review

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

  5. CHEM 870 Lecture 11: Vibrational Modes

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

  6. CHEM 870 Lecture 6: Open Shell, Restricted vs unrestricted using Gaussian

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

  7. CHEM 870 Lecture 13: DFT, Binding Energies

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