Advanced Topics in Quantum Chemistry
Prerequisites
Quantum Mechanics and fundamentals of theoretical chemistry. IV and V year and PhD students.
Programme
The aim of the course is to discuss the quantum-mechanical fundamentals of intermolecular interactions, and the main QM methods exploited to partition the
interaction energy in the different energetic contributions: electrostatics, polarization, exchange, repulsion, dispersion, and charge-transfer. The course will
provide the students with the theoretical and computational skills to evaluate the accuracy of the different methods. Some aspects will be highlighted with hands-on sessions targeting real-case scenarios.
Educational aims
The students will understand the physico-chemical fundamentals of intermolecular interactions and the approximations of the different computational approaches to partition the interaction energy.
Bibliographical references
Bibliography will be indicated to the enrolled students.