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CH20238: Introduction to computational chemistry

[Page last updated: 15 October 2020]

Follow this link for further information on academic years Academic Year: 2020/1
Further information on owning departmentsOwning Department/School: Department of Chemistry
Further information on credits Credits: 3      [equivalent to 6 CATS credits]
Further information on notional study hours Notional Study Hours: 60
Further information on unit levels Level: Intermediate (FHEQ level 5)
Further information on teaching periods Period:
Semester 2
Further information on unit assessment Assessment Summary: EX 100%
Further information on unit assessment Assessment Detail:
  • Exam (EX 100%)
Further information on supplementary assessment Supplementary Assessment:
Like-for-like reassessment (where allowed by programme regulations)
Further information on requisites Requisites:
Description: Aims:
The unit will provide an introduction to the different aspects of computational chemistry, building upon molecular and quantum mechanics to explore the range of methods available in theoretical chemistry to answer a range of chemical problems relating to inorganic and organic systems.

Learning Outcomes:
After studying this unit, students should be able to:
* Understand the concept of an energy surface and it relates to chemical behaviour and reactivity, and the role of computational modelling in bridging between theory and experiment.
* Demonstrate basic understanding of energy minimisation, geometry optimization, relative energies, isodesmic relations, vibrational frequencies and molecular dynamics.
* Appreciate the operational working of molecular mechanics, molecular orbital (Hartree-Fock and semi-empirical) and density functional theory methods within a typical computational chemistry software package (e.g. Spartan) and the significance of basis sets and empirical parameters in context.
* Appreciate the advantages and disadvantages of popular computational methods for different problems.

Numeracy (F, A); Problem-solving (T, A); Independent working (F).


* Molecular mechanics and empirical force-field methods
* Potential energy surfaces, energy minimisation and geometry optimisation
* Practical application of molecular orbital and density functional methods
* Electron density, electronic charge and electrostatic potential
* Molecular vibrations, zero-point energy, free energy
* Transition structures and reactivity
* Molecular dynamics.
Further information on programme availabilityProgramme availability:

CH20238 is Compulsory on the following programmes:

Department of Chemistry

CH20238 is Optional on the following programmes:

Department of Chemistry
  • 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-AFM07 : MSci(Hons) Chemistry with Management (Year 3)
  • USCH-AKM07 : MSci(Hons) Chemistry with Management with Industrial Placement (Year 4)


  • This unit catalogue is applicable for the 2020/21 academic year only. Students continuing their studies into 2021/22 and beyond should not assume that this unit will be available in future years in the format displayed here for 2020/21.
  • 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.