Advanced Methods for Computational Chemistry

Period of duration of course
Course info
Number of course hours
Number of hours of lecturers of reference
Number of hours of supplementary teaching

Type of exam

Oral exam and seminars


Fundamentals of quantum mechanics and basic knowledge of theoretical chemistry. 4-th, 5-th and PhD students.


This course will focus on the theoretical and quantum-mechanical treatment of the main metodologies for the modelling of nuclear motions, in particular vibrational motions. Both variational and perturbative methods based on the inclusion of mechanical and electrical anharmonicities will be illustrated, for the accurate calculation of molecular properties and spectroscopic parameters. The development of computational strategies for the study of complex systems will be object of discussion, including

  • the modelling (interactions, environmental effects...);
  • the definition of robust and reliable protocols;
  • the problems of calculations and data analysis.

A series of real cases of study selected from the literature will be discussed.

Educational aims

General understanding of the theoretical and computational methodologies for the simulation of vibrational spectra and molecular properties through the inclusion of anharmonic effects. Definition of strategies for the study of complex systems. Evaluation of reliability and accuracy of the computational protocols.

Bibliographical references

Bibliography will be indicated during the course.