• Offered by Research School of Chemistry
  • ANU College ANU Joint Colleges of Science
  • Course subject Chemistry
  • Areas of interest Chemistry
  • Academic career PGRD
  • Course convener
    • Prof Thomas Huber
  • Mode of delivery In Person
  • Co-taught Course
  • Offered in Second Semester 2022
    See Future Offerings

In Sem 2 2022, this course is on campus with remote adjustments only for participants with unavoidable travel restrictions/visa delays.

This course will introduce and expand students' understanding of molecular modeling and computational chemistry methods with the emphasis on molecular-orbital theory. The laboratory sessions provide students with experience in the computational chemistry techniques used to model the structures, properties and chemical reactivity of molecules.

This course is co-taught with undergraduate students but assessed separately.

Learning Outcomes

Upon successful completion, students will have the knowledge and skills to:

  1. Critically analyse the theory, concepts and terminology of computational chemistry, with an emphasis on electronic structure calculations using the molecular-orbital model.
  2. Analyse critically and synthesise complex information about the most commonly-used methods in molecular modeling and computational chemistry, such as Hartree-Fock and density-functional theory.
  3. Demonstrate advanced and integrated understanding of the theory of electron correlation methods, and their strengths and weaknesses according to the chemical system considered.
  4. Interpret and transmit specialised knowledge about the chemistry of excited states and different methods available to compute excited state properties (CIS, TD-DFT, CAS-SCF, etc).
  5. Communicate verbally and in writing complex information about the different experimental quantities that can be computed accurately using computational techniques including, for example, IR and UV/Vis spectra as well as NMR chemical shifts.
  6. Expertly perform complex electronic structure calculations using computational chemistry softwares.

Indicative Assessment

  1. Workshop reports/lab reports (50) [LO 1,2,3,4,5,6]
  2. Mid-semester exam (25) [LO 1,2,3]
  3. Final exam (25) [LO 4,5,6]

The ANU uses Turnitin to enhance student citation and referencing techniques, and to assess assignment submissions as a component of the University's approach to managing Academic Integrity. While the use of Turnitin is not mandatory, the ANU highly recommends Turnitin is used by both teaching staff and students. For additional information regarding Turnitin please visit the ANU Online website.


The expected workload will consist of approximately 130 hours throughout the semester including:

  • Face-to face component which may consist of 3 x 1 hour lectures per week plus 24 hours of computer labs throughout the semester.
  • Approximately 70 hours of self-study which will include preparation for lectures, presentations and other assessment tasks.

Inherent Requirements

To be determined

Requisite and Incompatibility

To enrol in this course you must be active in the Master of Science in Material Science or the Master of Science (Advanced) in Materials Science. Incompatible with CHEM3208.

Prescribed Texts

F. Jensen. Introduction to computational chemistry. Wiley, New York, 1999.

Preliminary Reading

I. Fleming. Frontier orbitals and organic chemical reactions. Wiley, Chichester, 1976.

F. Jensen. Introduction to computational chemistry. Wiley, New York, 1999.

C. J. Cramer. Essentials of Computational Chemistry: Theories and Models. Wiley, 2004.

Assumed Knowledge

A background knowledge in physical chemistry at the undergraduate second year level.


Tuition fees are for the academic year indicated at the top of the page.  

Commonwealth Support (CSP) Students
If you have been offered a Commonwealth supported place, your fees are set by the Australian Government for each course. At ANU 1 EFTSL is 48 units (normally 8 x 6-unit courses). More information about your student contribution amount for each course at Fees

Student Contribution Band:
Unit value:
6 units

If you are a domestic graduate coursework student with a Domestic Tuition Fee (DTF) place or international student you will be required to pay course tuition fees (see below). Course tuition fees are indexed annually. Further information for domestic and international students about tuition and other fees can be found at Fees.

Where there is a unit range displayed for this course, not all unit options below may be available.

6.00 0.12500
Domestic fee paying students
Year Fee
2022 $4200
International fee paying students
Year Fee
2022 $6000
Note: Please note that fee information is for current year only.

Offerings, Dates and Class Summary Links

ANU utilises MyTimetable to enable students to view the timetable for their enrolled courses, browse, then self-allocate to small teaching activities / tutorials so they can better plan their time. Find out more on the Timetable webpage.

The list of offerings for future years is indicative only.
Class summaries, if available, can be accessed by clicking on the View link for the relevant class number.

Second Semester

Class number Class start date Last day to enrol Census date Class end date Mode Of Delivery Class Summary
7147 25 Jul 2022 01 Aug 2022 31 Aug 2022 28 Oct 2022 In Person View

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