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)
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
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.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:
- 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 |
Course fees
- Domestic fee paying students
| Year | Fee |
|---|---|
| 2017 | $3444 |
- International fee paying students
| Year | Fee |
|---|---|
| 2017 | $4590 |
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.
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 |
|---|---|---|---|---|---|---|
| 9069 | 24 Jul 2017 | 31 Jul 2017 | 31 Aug 2017 | 27 Oct 2017 | In Person | N/A |
