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.
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 AssessmentAssessment 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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Workload65 hours of lectures/tutorials/laboratory plus a further 65 hours of independent learning.
Requisite and Incompatibility
Prescribed TextsF. Jensen. Introduction to computational chemistry. Wiley, New York, 1999.
 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 KnowledgeA 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.
Offerings, Dates and Class Summary Links
Class summaries, if available, can be accessed by clicking on the View link for the relevant class number.
|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|