Learning objectives
The course is aimed at the knowledge of the theoretical basis of the computational quantum chemistry and at their use for the characterization of molecular properties and of molecular processes.
Prerequisites
Basic elements of molecular quantum mechanics
Course unit content
1. Introduction to Computational chemistry: the potential energy surfaces
2. Electronic wavefunctions for molecular systems I: general properties
3. Electronic wavefunctions for molecular systems II: the Hartree-Fock theory
4. Basis sets for molecular orbitals
5. Molecular properties from Hartree-Fock calculations
6. Optimization of molecular geometries
7. Electronic wavefunctions from electron correlation methods
8. Density Functional Theory
9. Vibrational frequencies and NMR parameters from electronic structure calculations
10. Thermodynamic properties from electronic structure calculations
11. Reaction mechanism and transition state theory
12. Solvation models for electronic structure calculations
Full programme
1. Introduction to Computational chemistry: the potential energy surfaces
2. Electronic wavefunctions for molecular systems I: general properties
3. Electronic wavefunctions for molecular systems II: the Hartree-Fock theory
4. Basis sets for molecular orbitals
5. Molecular properties from Hartree-Fock calculations
6. Optimization of molecular geometries
7. Electronic wavefunctions from electron correlation methods
8. Density Functional Theory
9. Vibrational frequencies and NMR parametres from electronic structure calculations
10. Thermodynamic properties from electronic structure calculations
11. Reaction mechanism and transition state theory
12. Solvation models for electronic structure calculations
Bibliography
F. Jensen “Introduction to Computational Chemistry”, Wiley, 1996;
J.B. Foresman and Ae. Frisch, “Exploring Chemistry with Electronic Structure Methods”, 2nd Edit., Pittsburg,1994
Teaching methods
The teaching activities consist of Lectures (32h), laboratory exercises and practice (30h), and by tutoring seminars.
The slides used during the Lectures will be weekly uploaded on the Elly platform.
The slides will be part of the teaching material along with the reference text book.
Assessment methods and criteria
The final verification will consist of an oral examination aimed to assess the degree of knowledge and understanding of the computational chemistry tools for the study and characterization of the properties of molecular systems of current chemistry interest.
Other information
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