Module CHEM2061: COMPUTATIONAL CHEMISTRY

Department: CHEMISTRY

CHEM2061: COMPUTATIONAL CHEMISTRY

Prerequisites

• 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 Combination of Modules

• 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

• 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.

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

• 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.
• The collection held in January is for students to assess their own learning and performance to improve their examination technique. It is an opportunity for them to assimilate the work completed in the first term. Papers are returned to students with model answers so that they can learn from the experience.

Teaching Methods and Learning Hours

Summative Assessment

Formative Assessment:

Collection (1 hour written examination in week 11). Set work in preparation for tutorials.

■ Attendance at all activities marked with this symbol will be monitored. Students who fail to attend these activities, or to complete the summative or formative assessment specified above, will be subject to the procedures defined in the University's General Regulation V, and may be required to leave the University