This is an archived handbook for a previous year. The current undergraduate and postgraduate handbooks can be viewed using the links above.

Undergraduate Handbook 2006-2007 (archived)

Module CHEM2061: COMPUTATIONAL CHEMISTRY

Department: Chemistry

CHEM2061: COMPUTATIONAL CHEMISTRY

Type	Level	Credits	Availability	Module Cap	Location
Open	2	20	Available in 2006/2007	None.	Durham

Pre-requisites

Core Chemistry 1A (CHEM1012) AND EITHER Core Chemistry 1B (CHEM1022) OR approved Mathematics modules.

Corequisites

At least one from Chemistry of the Elements (CHEM2021); Ring Chemistry (CHEM2031); Properties of Molecules (CHEM2041); Inorganic Concepts and Applications (CHEM3021); Advanced Organic Chemistry (CHEM3031); Molecules and their Interactions (CHEM3041).

Excluded Combinations

None.

Aims

To develop an understanding of the main areas of computational chemistry and provide practical experience in using computational methods to study molecules.
To develop an understanding of important concepts in theoretical chemistry.

Content

Force fields and simulation.
Potential energy surfaces and molecular mechanics.
Energy minimisation.
Molecular Monte Carlo.
Molecular dynamics calculations.
Definition of the wave function.
The uncertainty principle.
Approximate methods: basis set expansions and the secular equations.
Electronic structure theory: Hartree-Fock equations.
Semi-Empirical methods.
Correlated methods.
Practical computing.

Learning Outcomes

Subject-specific Knowledge

Explain the basic concepts of quantum chemistry, and be able to apply these concepts to simple chemical problems.
Explain the basic theory behind the major computational methods available to chemists, and know the strengths and limitations of each technique.

Subject-specific Skills

Demonstrate a working knowledge of a range of important computational chemistry packages, and be able to apply this knowledge to tackle real chemical problems.

Key Skills

Analytical scientific writing skills.

Modes of Teaching, Learning and Assessment and how these contribute to the learning outcomes of the module

Lectures are used to convey concepts and are examined by written papers. This is the best method to assess the knowledge of the students.
Workshops are larger groups of students where problems are considered and common difficulties shared. This ensures that students have understood the work and can apply it to real life situations. These are formatively assessed.
Computer classes give students the opportunity to learn to use off the shelf computer packages and those specific to chemists. They are continuously assessed (57% of coursework mark) so that the student can learn from one session to the next. At the end, a project (43% of coursework mark) is undertaken to put into practice the skills learnt through the computer classes.

Teaching Methods and Learning Hours

Activity	Number	Frequency	Duration	Total Hours
Lectures	20	1 per week	1 Hour	20
Practicals	16	1 per week	1.5 Hour	24
Other (Workshops)	3	1 per term	1 or 2 Hour	5
Preparation and Reading				151
Total				200

Summative Assessment

Component	Component Weighting	Element	Length/Duration	Element Weighting	Resit Opportunity
Examination	65%	Written examination	Two hours	100%	Two hour written examination
Coursework	35%	results of continuous assessment		100%	1 hour written examination

Formative Assessment

Set work in preparation for workshops.

Students who do not attend monitored activities shown under Teaching Methods and Learning Hours, or who fail to complete the summative or formative assessment(s) specified above, may be subject to the Academic Progress procedures defined in the University's General Regulation V, and may be required to leave the University.