CH5714 Chemical Applications of Electronic Structure Calculations

Academic year

2023 to 2024 Semester 2

Further information on which modules are specific to your programme.

Key module information

SCOTCAT credits

10

The Scottish Credit Accumulation and Transfer (SCOTCAT) system allows credits gained in Scotland to be transferred between institutions. The number of credits associated with a module gives an indication of the amount of learning effort required by the learner. European Credit Transfer System (ECTS) credits are half the value of SCOTCAT credits.

SCQF level

SCQF level 11

The Scottish Credit and Qualifications Framework (SCQF) provides an indication of the complexity of award qualifications and associated learning and operates on an ascending numeric scale from Levels 1-12 with SCQF Level 10 equating to a Scottish undergraduate Honours degree.

Availability restrictions

Not automatically available to General Degree students

Planned timetable

To be arranged.

This information is given as indicative. Timetable may change at short notice depending on room availability.

Module coordinator

Prof M Buehl

This information is given as indicative. Staff involved in a module may change at short notice depending on availability and circumstances.

Module Staff

Prof M Buehl, Dr J B O Mitchell

This information is given as indicative. Staff involved in a module may change at short notice depending on availability and circumstances.

Module description

This module will build on the foundations laid in CH2701 and CH3712 and introduce further aspects and methods of modern computational chemistry related to the electronic structures of atoms and molecules. It will be shown how results of such calculations can be used to complement, interpret, and guide experiments in many areas of chemistry.

Relationship to other modules

Pre-requisites

BEFORE TAKING THIS MODULE YOU MUST PASS CH2501 AND PASS CH2701 AND PASS CH3712 AND PASS CH3717

Assessment pattern

2-hour Written Examination = 100%

Re-assessment

Oral Re-assessment = 100%

Learning and teaching methods and delivery

Weekly contact

2 - 3 lectures per week over 9 - 10 weeks (within Weeks 1-11) and 2 - 3 tutorials in total.

Scheduled learning hours

20

The number of compulsory student:staff contact hours over the period of the module.

Guided independent study hours

80

The number of hours that students are expected to invest in independent study over the period of the module.

Intended learning outcomes

  • Be familiar with ab initio and density functional methods and basis sets used with them
  • Be knowledgeable in technical details of quantum-chemical computations for chemical applications
  • Be able to discuss the theoretical underpinnings and the applications of molecular dynamics simulations
  • Appreciate the theory of intermolecular forces and discuss its application in chemistry
  • Be able to discuss the development of force fields and their applications in molecular simulations.