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Overview

Psi4Education is the education and outreach program of the Psi4 electronic structure software package. Psi4Education offers a suite of "dry" computational chemistry lab activities, suitable for classes across the chemistry curriculum.

WebMO Labs

These labs require the WebMO graphical user interface. These activities should be done either on your institution's WebMO server or on the WebMO Demo Server. The following labs are available in PDF format:

• What is the radius of an atom? This lab will expose students to the way in which electrons define the size of an atom. It will demonstrate how the difference in nuclear-electronic interactions shift the size the atom for various trends including going across the periodic table for various charge states of a given atom.
• What makes a molecule polar or non-polar? This lab will teach students how to use a Lewis structure to determine the electronic geometry and molecular shape of a molecule. The students will use WebMO to calculate the partial charges on atoms in a molecule. From this information they will draw bond dipole vectors. Using WebMO, the students can visualize a 3D representation of the molecule and determine whether the bond dipole vectors cancel or not.
• Can we visually predict binding energies? The role that visual depictions play in a student’s understanding of abstract concepts can be quite substantial. This laboratory exercise depicts the density of the electron cloud around various aromatic systems. The students introduce a sodium cation into the system in a place that makes sense based on the location of the most electron density. The students are asked to make a semi-quantitative connection between what they are seeing in the electrostatic potential and the ultimate strength of the cationic binding energy.
• When does water become OH + H? (A study in molecular orbitals) Molecular orbitals are the basis for bonding, the very essence of chemistry. In this laboratory, the students will create the water molecule and then begin to dissociate it in order to understand how bonding and molecular orbitals overlap. This lab can be done in conjunction with the PIB Molecular Orbitals lab to make a longer lab on molecular orbitals.
• What happens to the orbitals as a one-dimensional box gets longer? (A study in molecular orbitals) The particle-in-a-box model has long been used to explain the electronic absorption of linear carbon chains. This lab invites the student to explore this phenomenon within the realm of the molecular orbitals that allow the transitions to take place. This lab can be done in conjunction with the H2O Molecular Lab to make a longer, more traditional lab assignment. Further questions can be added by the instructor to augment the exercises incorporated herein.
• Is C3H+ present in the Horsehead nebula? This is a lab to engage students in the search for a possible carrier of rotational lines observed in the Horsehead Nebula Photodissociation Region (PDR). Since rotational spectroscopy is the most reliable means for the detection of new molecules in the interstellar medium, this lab brings together computational chemistry and astrochemistry in novel ways.

PsiAPI Labs

These labs are interactive Python-based exercises contained within Jupyter notebooks. These can be run locally, on an institutional server, or on JupyterHub free of charge through our partnership with Chem Compute. The following labs are available in Jupyter notebook (.ipynb) format:

• Understanding the Iterative Nature of the Hartree-Fock Procedure This lab activity is intended to teach students the mechanics of the Hartree-Fock procedure, without getting into the details of calculating the 1 and 2 electron integrals, by using the machinery of the Psi4 quantum chemistry software package. The lab emphasizes understanding why HF is an iterative procedure and what you calculate in one iteration that goes into the next iteration. Dirac notation and the relevant linear algebra Einstein summation notation is taught within the lab.
• Machine Learning in Computational Chemistry This lab is meant to introduce students to simple machine-learning (ML) techniques and their application to computational chemistry problems. Students will learn to calculate a potential energy surface using Psi4, generate a Coulomb matrix representation for any molecule, and use linear and kernel ridge regression through the scikit-learn ML package to predict electronic and atomization energies from their own calculations and the pre-existing ANI-1 database.
• Determining Structure from Microwave Spectroscopy This lab activity is intended to show students the information that can be obtained from spectroscopic physical observables - specifically using rotational constants obtained from microwave spectroscopy to determine the geometry of a molecule, r0. Rotational constants can also be obtained computational using the Psi4 quantum chemistry software package.
• Intermolecular Interactions and Symmetry-Adapted Perturbation Theory This lab activity is designed to teach students about weak intermolecular interactions, and the calculation and interpretation of the interaction energy between two molecules. The interaction energy can be broken down into physically meaningful contributions (electrostatics, induction, dispersion, and exchange) using symmetry-adapted perturbation theory (SAPT).
• Calculating Spectroscopic Constants from a Potential Energy Surface This lab uses psi4 functions imported into a Jupyter notebook to calculate the potential energy surfaces for diatomic molecules using psi4. The students will graph the potential energy surfaces, study the affects of anharmonicity, and determine force constants.
• How do we calculate the most accurate energies for a boron atom? In order to gain a better understanding of how computational chemistry functions and what types of questions it answers, this lab calculates the energy of the boron atom using different basis sets and levels of theory. The students will see the patterns that emerge from the usage of basis sets as well as computational methods such as Hartree-Fock (HF/SCF), MP2/MP4, and CCSD/CCSD(T). Electron affinities and spin states are also discussed.