• 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
    • Dr Pierre-Francois Loos
  • Mode of delivery In Person
  • Offered in Second Semester 2016
    See Future Offerings

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)

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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 successfully completed CHEM2210 or CHEM2202 or CHEM2212. You are not able to enrol in this course if you have previously completed CHEM3205.

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.


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
2016 $3276
International fee paying students
Year Fee
2016 $4368
Note: Please note that fee information is for current year only.

Offerings, Dates and Class Summary Links

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
9553 18 Jul 2016 29 Jul 2016 31 Aug 2016 28 Oct 2016 In Person N/A

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