45061 - Computational Organic Chemistry

Academic Year 2022/2023

  • Moduli: Andrea Bottoni (Modulo 1) Tainah Dorina Marforio (Modulo 2)
  • Teaching Mode: Traditional lectures (Modulo 1) Traditional lectures (Modulo 2)
  • Campus: Bologna
  • Corso: Second cycle degree programme (LM) in Chemistry (cod. 9072)

Learning outcomes

At the end of the class the student will acquire the basic knowledge necessary to use some of the most popular methods (classical and quantum-mechanical) of computational chemistry to solve structural and reactivity problems in organic chemistry. The comprehension of the basic principles of these methods will allow a careful evaluation of the reliability of the results obtained using some of the most popular computational packages commercially available.

Course contents

How to compute a potential energy surface (PES). Critical points and their nature. How to locate critical points on the PES. Hessian matrix.Hartree Fock (HF) method. Rothaan equations. The SCF approach. Atomic basis sets: examples. canonical orbitals and localized orbitals. Correlation energy. How to compute correlation energy. Perturbative methods: Moller-Plesset. Configuration Interaction (CI) method. Multi Configuration SCF methods. Demsity Functional Theory (DFT) methods. Semiempirical methods. Many examples of application of the above methods are given in the computational lab.

Readings/Bibliography

Teacher notes. Papers available in literature

Teaching methods

Lectures in the classroom. Practice in the computational lab.

Assessment methods

Discussion of the topics of the teoretical lectures. Discussion of the exercises carried out in the computational lab.

Teaching tools

Theoretical lectures and practice in the computational lab.

Office hours

See the website of Andrea Bottoni

See the website of Tainah Dorina Marforio