Computational Methods in Chemistry is a course that introduces the theory and practice (skills) necessary to perform electronic structure calculations.

Course Objectives:

At the completion of this section of the course, students will be able to:

1. Apply approximations to quantum chemistry to solve for the electronic structure and properties of molecules and solids
2. Identify the limitations of certain approximations to creating simulations that accurately model real molecules or systems.
3. Identify the cost versus benefit of running more accurate simulations and identify the rationale for a certain level of accuracy is chosen for a given simulations.

Topics:

• Variational Methods (review)
• Hartree-Fock (HF) & Slater Determinants
• HF Restricted vs. Unrestricted
• Potential Energy Surfaces
• Gaussian Basis Sets
• Vibrational modes
• Density Functional Theory & Binding Energies

There are lecture slides that correspond with the Tutorials:
At a future date, a full set of lectures will be available.

• Lecture 1 slides go with Tutorial 1 and 2
• Lecture 6 slides go with Tutorial 3 and 4
• Lecture 11 slides go with Tutorial 5
• Lecture 13 slides go with Tutorial 6

Simulation Software Used:

• ab initio simulations with ORCA
• Gaussian

Tutorial Solution Sets:

Solution sets for the tutorials are available to qualified instructors/educators, please join the group Chemistry Instructors for access.

• F. Jensen, Introduction to Computational Chemistry
• McQuarrie, Quantum Chemistry
• R. Martin, Electron Structure: Basic Theory and Practical Methods, Cambridge University Press, 2008.
• C. Kittel, Introduction to Solid State Physics, Wiley, 2004.
• D. Frenkel & B. Smit, Understanding Molecular Simulation, Second Edition, Academic Press, 2001

Researchers should cite this work as follows:

• Nicole Adelstein (2021), "CHEM 870: Computational Methods in Chemistry - Electronic Structure," https://nanohub.org/resources/35383.

  BibTex | EndNote

1. basis sets
2. binding energies
3. chemistry
4. computational chemistry
5. density functional theory (DFT)
6. electronic structure
7. Gaussian
8. Gaussian software
9. Hartree-Fock method
10. ORCA
11. potential energy surfaces
12. Slater determinants
13. variational methods
14. vibrational modes