* CBE60547 - Computational Chemsitry

This one semester course introduces the theory, numerical methods, and application of modern electronic structure methods. It covers concepts and includes hands-on examples for both molecular and periodic systems.

Syllabus available [[./syllabus.org][here]] or as [[./syllabus.pdf][pdf]]

** Topics
| [[./Lectures/comp-notes.org][comp-notes.org]] | [[./Lectures/comp-notes.pdf][comp-notes.pdf]] |


** Homework assignments
 |   | Due Date    | Homework |
 |---+-------------+----------|
 | 1 | 4-Sept-2019 | [[./Homework/HW1/][HW 1]]     |
 | 2 | TBD         | [[./Homework/HW2][HW 2]]     |
 | 3 | TBD         | [[./Homework/HW3][HW 3]]     |
 | 4 | TBD         | [[./Homework/HW4][HW 4]]     |
 | 5 | TBD         | [[./Homework/HW5][HW 5]]     |
 | 6 | TBD         | [[./Homework/HW6][HW 6]]     |

** Laboratory materials
 | Intro to Computing  | [[./Labs/Lab1][Lab 1]] |
 | Intro to GAMESS     | [[./Labs/Lab2][Lab 2]] |
 | Intro to Vasp       | [[./Labs/Lab3][Lab 3]] |
 | Solids and Surfaces | [[./Labs/Lab4][Lab 4]] |


** Helpful computational resources
1. [[http://rogerdudler.github.io/git-guide/][Introduction to git]]
2. [[https://nbviewer.jupyter.org/github/wmfschneider/CHE30324/blob/master/Resources/Python_Tutorial.ipynb][Python tutorial]]
3. [[https://services.github.com/on-demand/downloads/github-git-cheat-sheet.pdf][Git cheat sheet]]
4. [[https://avogadro.cc/][Avogadro visualization software]]