MChem Chemistry with International Study

The revised CHEM40241 unit will provide both theoretical and practical foundations of modern computational chemistry over 12 weeks. Students will learn about various computational methods and their applications across a broad range of chemical topics, from molecular orbital theory to machine learning for materials and molecular properties. The course will emphasise the integration of computational chemistry in understanding and predicting molecular phenomena.

The course is accessible to students with no previous computer programming experience. Elementary concepts of programming will be introduced. The application of the ideas will be illustrated with examples drawn from a range of chemical problems.

The course aims to introduce fundamental principles of scientific computational modelling in the chemical sciences. A range of modelling approaches, numerical algorithms, and the core concepts of computational chemistry will be covered. Students will also develop practical skills through the study of examples using advanced computational tools, including software such as ORCA, VASP, and machine learning frameworks.

On successful completion of the course, students should be able to:

• Demonstrate proficiency in basic Linux commands and the ORCA software environment. 
•  Apply various computational methods to chemical problems, including DFT, WFT, and  solid-state theory.
•  Perform calculations on molecular structures and interpret computational data. · 
•  Explore material properties, reaction mechanisms, and spectroscopic behaviours using computational methods. ·
•  Integrate machine learning tools in the computational chemistry context.

Basics

• Introduction to basic Linux commands.

• Introduction to ORCA software: Preparing and submitting calculation input files, analysing output.

Basis sets

• Introduction to atomic orbitals and basis sets.

• Creating geometry optimisation input files with various basis sets.

• Selection of appropriate basis sets for different applications.

• Lectures
• Practical workshops - scripted examples and problems using computer package (such as Matlab)
• Online support using Blackboard (self-study and self-assessment materials)

• Practical skills assessment, online examination (open book final assessment) 2hr duration. Weighting within unit is 70%.
• x3 quizzes during workshop. 15 minutes for each quiz. Weighting within unit is 30%. 

Online support materials include workshop and self study exercises (formative assessments) that allow students to engage in problem solving activities.

General assistance and feedback from staff during weekly practical workshop sessions.

Personal feedback on lecture material and workshop examples throughout the course.

Best-Practice DFT Protocols for Basic Molecular ComputationalChemistry Angew. Chem. Int. Ed. 2022, 61, e20220573

Quantum chemistry: Molecular structure and properties in Silico (RSC Theoretical and Computational Chemistry Series), J. J. W. McDouall, RSC Publishing, 2013.

Solids and Surfaces: A Chemist's View of Bonding in Extended Structures

Roald Hoffmann

ISBN: 978-0-471-18710-3

Essentials of Computational Chemistry: Theories and Models, 2nd Edition

Christopher J. Cramer

ISBN: 978-0-470-09182-1