- Code CHEM3208
- Unit Value 6 units
- Offered by Research School of Chemistry
- ANU College ANU Joint Colleges of Science
- Course subject Chemistry
- Areas of interest Chemistry
- Academic career UGRD
- AsPr Megan O'Mara
- Mode of delivery In Person
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.
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)
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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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.
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- 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.
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