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https://github.com/fevangelista/Course-QuantumChemistryLab

Course material for an undergraduate quantum chemistry lab class
https://github.com/fevangelista/Course-QuantumChemistryLab

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Course material for an undergraduate quantum chemistry lab class

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README 

        
# Quantum Chemistry Lab



Welcome to the github repository of the Quantum Chemistry Lab course!



This is an introductory class on quantum chemistry that covers both some theory and practical aspects of computational quantum chemistry.



This repository collects:

- The notes from this class. PDF files for the chapters can be found in the [pdfs folder](pdfs). These notes are typed in XeLaTeX and are freely available for anyone to download and use (under a Creative Commons license). The notes use the [Noto Sans](https://fonts.google.com/specimen/Noto+Sans) and [Barlow Condensed](https://fonts.google.com/specimen/Barlow+Condensed) open-source fonts.

- The tutorial used in class to introduce students to psi4. These can be found in [the Notebooks folder](Notebooks). If you have psi4 installed you can practice along doing these computations.

- The assignments used in class. These can be found in [the Assignments folder](Assignments).



## Notes

The full set of notes in pdf format is available [here](pdfs/notes.pdf). Pdf files for the individual chapters can be found here:

1. [Basics](pdfs/01-Basics.pdf)

1. [The Born-Oppenheimer approximation](pdfs/02-BornOppenheimer.pdf)

1. [Hartree-Fock theory](pdfs/03-Hartree-Fock.pdf)

1. [Characterization of stationary points](pdfs/04-StationaryPoints.pdf)

1. [Basis sets](pdfs/05-BasisSets.pdf)

1. [DFT](pdfs/06-DFT.pdf)

1. [Geometry optimization and transition states](pdfs/07-TransitionStates.pdf)

1. [Open shells](pdfs/08-OpenShells.pdf)

1. [Correlated methods](pdfs/09-CorrelatedMethods.pdf)

1. [Thermochemistry](pdfs/10-Thermochemistry.pdf)

1. [Modeling interactions (SAPT and PCM)](pdfs/11-ModelingInteractions.pdf)



## Jupyter Tutorials

1. [Introduction to Jupyter](Notebooks/00-Jupyter/00-Jupyter.ipynb)

2. [First computation](Notebooks/00-FirstComputation/00-FirstComputation.ipynb)

3. [The input](Notebooks/01-TheInput/01-TheInput.ipynb)

4. [Hartree-Fock theory](Notebooks/02-HartreeFock/02-HartreeFock.ipynb) ([notebook with output](Notebooks/02-HartreeFock/02-HartreeFock-Output.ipynb))

5. [Characterization of stationary points](Notebooks/03-StationaryPoints/03-StationaryPoints.ipynb)

6. [Basis sets](Notebooks/04-BasisSet/04-BasisSet.ipynb)

7. [DFT](Notebooks/05-DFT/05-DFT.ipynb)

8. [Open shells](Notebooks/06-OpenShells/06-OpenShells.ipynb)

9. [Optimization of transition states](Notebooks/07-TransitionStates/07-TransitionStates.ipynb)

10. [Modeling interactions (SAPT and PCM)](Notebooks/11-ModelingInteractions)



## Jupyter Assignments

1. [Geometry optimization](Assignments/01-GeometryOptimization/01-GeoometryOptimization.ipynb)

1. [Isomer stability](Assignments/02-IsomerStability/02-IsomerStability.ipynb)

1. [Hartree–Fock theory](Assignments/03-HartreeFockTheory/03-HartreeFockTheory.ipynb)



# [Youtube videos](https://www.youtube.com/watch?v=bzwMcHKlUrI&list=PLECvNEnFI6_sTZpJhgEOT9Yk7UQittasl)



## Study guide

1. Read notes on the [basics](pdfs/01-Basics.pdf) of quantum chemistry. Go through the [first computation](https://github.com/fevangelista/CHEM371-LW-QuantumChemistryLab/tree/master/Notebooks/00-FirstComputation) tutorial.

1. Read notes on the [Born-Oppenheimer approximation](pdfs/01-Basics.pdf) of quantum chemistry.  Go through the [input](https://github.com/fevangelista/CHEM371-LW-QuantumChemistryLab/tree/master/Notebooks/01-TheInput) tutorial and work on the [geometry optimization](Assignments/Assignment-01-GeometryOptimization/Assignment-01-GeoometryOptimization.ipynb) assignment.

1. Work on the [isomer stability](Assignments/02-IsomerStability/02-IsomerStability.ipynb) assignment.

1. Read the [Hartree-Fock theory](pdfs/03-Hartree-Fock.pdf), then work on the [Hartree-Fock theory](https://github.com/fevangelista/CHEM371-LW-QuantumChemistryLab/tree/master/Notebooks/02-HartreeFock) tutorial.

1. Read the note chapter on [stationary points](https://github.com/fevangelista/CHEM371-LW-QuantumChemistryLab/tree/master/Notebooks/03-StationaryPoints) and work on the [corresponding tutorial](pdfs/04-StationaryPoints.pdf). Once you are done, work on the [Hartree–Fock theory](Assignments/03-HartreeFockTheory/03-HartreeFockTheory.ipynb) assignment, which covers both HF and stationary points.