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CH30039: Computational chemistry

[Page last updated: 21 April 2022]

Academic Year: 2022/3
Owning Department/School: Department of Chemistry
Credits: 3 [equivalent to 6 CATS credits]
Notional Study Hours: 60
Level: Honours (FHEQ level 6)
Semester 2
Assessment Summary: EX 100%
Assessment Detail:
  • Examination (EX 100%)
Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Requisites: In taking this module you cannot take CH40039
Before taking this module you must take CH20023
Learning Outcomes: After studying this unit, students should be able to:
* Describe the concepts of spin states, electron density, spin density, excited states and magnetic properties in the context of closed-shell and open-shell inorganic complexes.
* Understand the concepts of spin state energetics, magnetic coupling in multinuclear complexes, specific spectroscopic methods and their prediction (e.g. UV-vis, X-ray absorption/emission, NMR, EPR, Möβbauer).
* Describe the difference of single- vs. multi-reference methods and static vs. dynamic approaches in computational chemistry, and outline their operational working in typical algorithms.
* Describe the usefulness and limitations of selected computational methods in a variety of chemical situations in terms of cost vs. accuracy.
* Appreciate the significance of empirical corrections for relativistic and environmental effects and discuss choices of basis set in context.

Aims: The unit will provide a deeper understanding of computational approaches for the analysis of the electronic structures of inorganic complexes and molecules, building on CH20238/CH30239 (An Introduction to Computational Chemistry). Students will study the scope and limitations of standard computational approaches such as density functional theory and force field methods, and learn to identify in which cases higher levels of theory are required. The unit will focus on the relationship between experimental spectroscopic methods, computational spectroscopy and electronic structure analysis, and use examples from the recent literature to showcase how their combination has solved critical problems in inorganic chemistry.

Skills: Problem solving (T, F, A), Independent working (F).

* Spin states of open-shell inorganic molecules and the implications for spectroscopic/magnetic properties and reactivity
* Scope and limitations of specific contemporary single- and multi-reference methods
* Static vs. dynamic description of molecular complexes
* Relativistic corrections
* Environmental effects

Programme availability:

CH30039 is Optional on the following programmes:

Department of Chemistry
  • USCH-AFB01 : BSc(Hons) Chemistry (Year 3)
  • USCH-AAB02 : BSc(Hons) Chemistry with Study year abroad (Year 4)
  • USCH-AFB07 : BSc(Hons) Chemistry for Drug Discovery (Year 3)
  • USCH-AAB08 : BSc(Hons) Chemistry for Drug Discovery with Study year abroad (Year 4)
  • USCH-AKB08 : BSc(Hons) Chemistry for Drug Discovery with Industrial Placement (Year 4)
  • USCH-AKB02 : BSc(Hons) Chemistry with Industrial Placement (Year 4)
  • USCH-AFB03 : BSc(Hons) Chemistry with Management (Year 3)
  • USCH-AAB04 : BSc(Hons) Chemistry with Management with Study year abroad (Year 4)
  • USCH-AKB04 : BSc(Hons) Chemistry with Management with Industrial Placement (Year 4)
  • USCH-AFM02 : MChem(Hons) Chemistry (Year 3)
  • USCH-AFM05 : MChem(Hons) Chemistry for Drug Discovery (Year 3)


  • This unit catalogue is applicable for the 2022/23 academic year only. Students continuing their studies into 2023/24 and beyond should not assume that this unit will be available in future years in the format displayed here for 2022/23.
  • Programmes and units are subject to change in accordance with normal University procedures.
  • Availability of units will be subject to constraints such as staff availability, minimum and maximum group sizes, and timetabling factors as well as a student's ability to meet any pre-requisite rules.
  • Find out more about these and other important University terms and conditions here.