Course Overview

Understanding the concepts of quantum chemistry at the appropriate
level to undertake molecular modeling. Determination of geometries,
electronic and optical properties of organic molecules, and simulation
of reaction processes using quantum chemistry software.

Learning Achievement

Competence

Course prerequisites

> STUDENTS MUST HAVE:

- Basic knowledge of “Quantum Chemistry” (undergraduate level).
- Knowledge of “Quantum Mechanics” (Master/semester 1).

Grading Philosophy

> FIRST SESSION:

- Final written exam (60% weight of overall mark), project (40%
weight of overall mark).

> SECOND SESSION (IN CASE OF FAILURE):

- Written exam (60% weight of overall mark).
- Recall of the first session project mark (40% weight of overall
mark).

Course schedule

> Lectures:

- The Hartree-Fock method
- Pople and Dunning basis sets
- Semiempirical models
- Configuration Interaction
- Moller-Plesset Perturbation Theory
- Density Functional Theory
- Time-Dependent Density Functional Theory

> Examples of practicam exercises:

- Structure and electronic properties of organic molecules
- Molecular isomers
- Potential energy surfaces
- Simulation of classical organic reactions
- Simulation of the optical properties of organic molecules 1:
absorption
- Simulation of the optical properties of organic molecules 2:
emission
- Simulation of photochemical processes

Course type

> 155 lectures, tutorials and practicals hours: - 52 contact hours (16h lectures, tutorials, 36h practicals on computers). - 100 hours self-study. - 3 hour written assessment exam.

Online Course Requirement

Instructor

Other information

Duration: 12 weeks (Spring Semester)

Language of instruction: English
Mode of delivery: Face-to-face teaching: in-class

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