• Offered by Research School of Chemistry
  • ANU College ANU Joint Colleges of Science
  • Course subject Chemistry
  • Areas of interest Chemistry
  • Academic career Undergraduate
  • Course convener
    • Dr Benjamin Noble
  • Mode of delivery In Person
  • Offered in Second Semester 2018
    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

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)

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.

Workload

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 MATH1013 and MATH1014 or by permission of the Associate Director (Education).

Prescribed Texts

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

Indicative Reading List

[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.

Fees

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:
Band 2
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.

Units EFTSL
6.00 0.12500
Note: Please note that fee information is for current year only.

Offerings and Dates

The list of offerings for future years is indicative only

Second Semester

Class number Class start date Last day to enrol Census date Class end date Mode Of Delivery
9069 23 Jul 2018 30 Jul 2018 31 Aug 2018 26 Oct 2018 In Person

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