CHEM40910 Quant Mol Modelling (TCD)

Academic Year 2022/2023

The module aims to give students an overview of the principles underlying the standard quantum mechanics techniques for simulation the structure and properties of molecular systems. This will include basic theory behind the approaches as well as practical aspect such as basis set choice. This course will include the performance of different approaches such HF, DFT, MP2, CI, CC

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Curricular information is subject to change

Learning Outcomes:

On successful completion of this module, students should:
• Understanding of potential energy surfaces, important points, basic optimisation and molecular dynamics. (3)
• Understand at a basic level the Hartree-Fock approach its approximations (3)
• Know the definition of correlation, where it is important and the key aspects of post-HF approaches which include correlation (MP2, CI, MCSCF, CC) (3)
• Basic understanding of Density Functional Theory (LDA / GGA / Hybrid) and its differences compared to wavefunction approaches (i.e. Hartree-Fock) (3)
• Detailed knowledge of different types and naming of basis sets including minimal, double /triple zeta, split-valence, polarisation and diffuse functions. (2)
• Be able to choose an appropriate methods for a particular problem based on analysis of the performance of different approaches fro different problems. (1)
• Prepare a Gaussian09 input file, include basis set and methodology, and analyse the results (using Gaussian09 for windows and Gaussview) (1)

Student Effort Hours: 
Student Effort Type Hours
Lectures

12

Practical

12

Laboratories

12

Specified Learning Activities

12

Autonomous Student Learning

54

Total

102

Approaches to Teaching and Learning:
Not yet recorded 
Requirements, Exclusions and Recommendations

Not applicable to this module.


Module Requisites and Incompatibles
Not applicable to this module.
 
Assessment Strategy  
Description Timing Open Book Exam Component Scale Must Pass Component % of Final Grade
Lab Report: Laboratory Work Unspecified n/a Graded No

40

Assignment: 5 Assignment Sheets Throughout the Trimester n/a Graded No

30

Examination: Written Paper 2 hour End of Trimester Exam Not specified Graded No

30


Carry forward of passed components
Not yet recorded
 

Not yet recorded

Please see Student Jargon Buster for more information about remediation types and timing. 
Not yet recorded