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Teaching with Q-Chem

 

Using Q-Chem can enhance students' learning experience. Calculations and visualizations can be used to illustrate basic and advanced concepts in quantum mechanics, molecular structure, chemical bonding, and spectroscopy.

 

Getting Started

 

The first step is to download IQmol, a free graphic interface that handles building molecules, setting up calculations, visualization of the results, local and remote job submission. Windows, Mac, and Linux versions are available from www.iqmol.org. Every student can install a fully functional version of IQmol on his/her laptop for free.

Once IQmol is installed, instructors have two options of using Q-Chem in classes:

1. Use IQmol and Q-Chem server.

Short jobs can be submitted through IQmol to the Q-Chem server. This is a default configuration of IQmol. This is a free option. It is recommended for low-volume use of Q-Chem (e.g., simple illustrative calculations, jobs shorter than 5 min, class sizes 25 students or less).

2. Use existing Q-Chem license or purchase a new Q-Chem license.

For a larger volume of calculations and for more advanced projects, we recommend that you use a dedicated computational resource such as a local cluster or a university computing center. Of course, Q-Chem can also be installed on instructor's and students' laptops.

Using dedicated local computational resource requires purchasing a Q-Chem license (check with your department or HPCC if you already have one). One installation of Q-Chem on an adequate machine is sufficient for serving the entire class. IQmol can be configured to submit jobs to any machine on which you have an account.

 

Instructor Resources

 

Getting started with IQmol

Online presentations (can be used for classroom presentation or for independent study at home):

 

IQmol Server Setup and Job Submission:

pdf  

IQmol - Intro-I (Recommended for everyone)

pdf ppt

IQmol-Intro-II (Advanced)

pdf ppt

IQmol Troubleshooting (Advanced)

pdf ppt

 

IQmol User Guide

   

 

Computational Labs

 

GROUP 1: EQUILIBRIUM STRUCTURES AND TRANSITION STATES, MOLECULAR VIBRATIONS, CALCULATION OF REACTION ENERGIES, ISOMERS, VIBRATIONAL AND NMR SPECTRA

Introduction to IQmol: Exploring potential energy surfaces

IR and NMR Spectra

Reaction Mechanics and Transition States

Predicting Trends in Ring Strain of Cycloalkanes

 

GROUP 2: MOLECULAR ORBITAL THEORY

Bonding and Molecular Orbitals

Group Activity: Molecular orbitals and bonding: What do unpaired electrons do?

Interpreting the Results of Hartree-Fock Calculations: Ionized States and Koopmans Theorem

 

GROUP 3: ELECTRONICALLY EXCITED STATES

Electronically Excited States: Calculations by Configuration Interaction Singles Method

Calculating Excited States

 

GROUP 4: ADVANCED MOLECULAR ORBITAL THEORY AND BONDING CONCEPTS

Natural Bond Orbital (NBO) Analysis: Formaldehyde Example

Calculating Walsh Diagrams

 

Guest Lecture

 

Quantum Chemistry of Electronically-Excited and Open-Shell Species, presented by Prof. Anna Krylov
 

 

 

IQmol Resources

 

Basic and advanced features of IQmol

 

 

Q-Chem Resources

 

  • Q-Chem Forum: Join other users and our developers on the Q-Chem forum to discuss any issues you are having with Q-Chem as well as to have your questions answered.

  • Q-Chem Manual: Everything you need to know about Q-Chem. Includes theoretical background and examples of sample jobs

  • Q-Chem YouTube Channel: Collection of webinars on basic and advanced topics (can be used as guest lectures in the class)