Computational Chemistry (F1047)
Computational Chemistry
Module F1047
Module details for 2024/25.
15 credits
FHEQ Level 6
Module Outline
The aim of the module is to provide a guide to the various levels of theory (with their associated acronyms) appearing in the rapidly expanding field of computational chemistry, with a particular emphasis on quantum chemical methods. The module will start with the concept of a potential energy surface (stationary points, the Born-Oppenheimer approximation, etc), the types of computation normally performed, and the basic quantum mechanics of electrons and nuclei in molecules. The solution of the Schrodinger equation under different approximations will then be explored.
Module learning outcomes
A knowledge and critical understanding of the principles underlying methods of computational chemistry
An ability to explain and use the important types of matrices arising in quantum chemistry
Critically assess the various levels of theory (identified from their acronyms) in mainstream computational quantum chemistry
Demonstrate a practical understanding of how established techniques of computational chemistry research are used to create and interpret knowledge in the field of chemistry
| Type | Timing | Weighting |
|---|---|---|
| Unseen Examination | Semester 1 Assessment | 70.00% |
| Coursework | 30.00% | |
| Coursework components. Weighted as shown below. | ||
| Problem Set | T1 Week 10 | 100.00% |
Timing
Submission deadlines may vary for different types of assignment/groups of students.
Weighting
Coursework components (if listed) total 100% of the overall coursework weighting value.
| Term | Method | Duration | Week pattern |
|---|---|---|---|
| Autumn Semester | Lecture | 1 hour | 22222222222 |
| Autumn Semester | Workshop | 1 hour | 00010101010 |
| Autumn Semester | Workshop | 2 hours | 00101010100 |
How to read the week pattern
The numbers indicate the weeks of the term and how many events take place each week.
Prof Hazel Cox
Convenor, Assess convenor
/profiles/9493
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