Molecular Modeling

The course main goal is to introduce students in chemistry and chemical sciences to the fundamentals of quantum chemistry calculations and its applications to chemical sciences. The aim of the course is to present the following topics: (1) introduction to the main up-to-date software for quantum chemistry calculations or ab initio calculations and the potentiality of this type of calculations; (2) how to employ ab initio software for simulating molecular systems and hands-on computer simulations in computer laboratories; (3) how to choose which molecular observable to reproduce, put this into an appropriate simulation contest and perform the simulation; (4) develop the ability to indepedently design a computer simulation and perform it via ab initio calculations;

At the end of the class, the students will be able to: (1) rationalize a chemistry problem from a molecular point of view and find the most appropriate physical-chemical observable that can be reproduced; (2) perform indipedently ab initio quantum chemistry calculations; (3) interpret properly possibly different and contradictory results from ab initio suite of codes; (4) be aware of and treat properly ab initio results by finding the approximation and the main limitations of each type of ab initio calculations; (5) find the best molecular quantities and the most appropriate ab initio method for different chemistry and molecular problems that they may be possibly facing in the future.