• Offered by Research School of Chemistry
  • ANU College ANU Joint Colleges of Science
  • Course subject Chemistry
  • Areas of interest Chemistry
  • Academic career UGRD
  • Course convener
    • AsPr Megan O'Mara
  • Mode of delivery In Person
  • Offered in Second Semester 2020
    See Future Offerings

This course includes an on campus activity/ies. Check timetable for details. Contact course convener if you are unable to travel to Canberra.

This course will introduce students to 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.

Learning Outcomes

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

After successful completion of the course students will:
1. Understand the theory, concepts and terminology of computational chemistry with an emphasis on electronic structure calculations using the molecular-orbital model.

2. Be able to describe the most commonly-used methods in molecular modeling and computational chemistry, such as Hartree-Fock and density-functional theory.

3. Understand the basic theory of electron correlation methods, as well as their strengths and weaknesses depending on the chemical system considered.

4. Be able to describe and explain the chemistry of excited states and the different methods available to compute excited state properties (CIS, TD-DFT, CAS-SCF, etc).

5. Be aware of 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. Be able to perform electronic structure calculations using computational chemistry softwares.

Indicative Assessment

Assessment will be based on:
• Mid-semester exam (35%; LO 1-3)
• Assignments/lab reports (30%; LO 1-6)
• Final exam (35%; LO 4-6)

In response to COVID-19: Please note that Semester 2 Class Summary information (available under the classes tab) is as up to date as possible. Changes to Class Summaries not captured by this publication will be available to enrolled students via Wattle. 

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65 hours of lectures/tutorials/laboratory plus a further 65 hours of independent learning.

Requisite and Incompatibility

To enrol in this course you must have completed CHEM2210, CHEM2202 or CHEM2211.

Prescribed Texts

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

Preliminary Reading

[1] I. Fleming. Frontier orbitals and organic chemical reactions. Wiley, Chichester, 1976.
[2] F. Jensen. Introduction to computational chemistry. Wiley, New York, 1999.
[3] C. J. Cramer. Essentials of Computational Chemistry: Theories and Models. Wiley, 2004.

Assumed Knowledge

A background knowledge in physical chemistry at the second year level. MATH1013 and MATH1014 are also recommended.


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

If you are a domestic graduate coursework or international student you will be required to pay tuition fees. Tuition fees are indexed annually. Further information for domestic and international students about tuition and other fees can be found at Fees.

Student Contribution Band:
Unit value:
6 units

If you are an undergraduate student and 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). You can find your student contribution amount for each course 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
2020 $4050
International fee paying students
Year Fee
2020 $5760
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
8660 27 Jul 2020 03 Aug 2020 31 Aug 2020 30 Oct 2020 In Person View

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