1. Knowledge and understanding: at the end of the course the student will get the knowledge and understanding about the most important numerical and computational methods for the electronic structure. More specifically, the student will be able to read scientific papers reporting quantum chemistry results.
2. Applying knowledge and understanding: at the end of the course the student will be able to apply the knowledges acquired in point 1 to design proper calculation schemes, in order to solve simple chemical problems.
3. making judgements: at the end of the course the student will acquire a critical ability, mastering the strengths and weakness of the most important theoretical and computational models for chemistry. The student will be autonomous, by employing all the quantum chemistry formalisms described during the course to solve chemical problems using logical procedures.
4. Communication skills: at the end of the course the student will be able to expose clearly all the concepts acquire in point 1.
5. Learning skills. at the end of the course the student will be able to learn more details about the treated arguments autonomously, by using books, specific bibliography and standard computational software.

The students attending to this course are expected to be familiar with basics of mathematical analysis (derivatives and integrals) and linear algebra. Furthermore they are expected to know the fundamentals of quantum mechanics.

Molecular electronic structure. Approximation technique.Molecular properties, energy gradients and geometry optimization.

P. W. Atkins and R. S. Friedman, "Meccanica Quantistica
Molecolare", Zanichelli, 2000, Bologna

Molecular electronic structure: molecular orbitals, N-electrons wave-functions and Slater determinants. Approximation techniques: variational method and perturbation theory. Molecular symmetry and its role in electronic structure. Description of the most important methods for the calculation of the molecular electronic structure. Molecular properties, energy gradients and geometry optimization.

The course consists of frontal lectures and exercises relative to the main arguments. Practical computer exercises will be also performed.

The course will be given in presence, the lectures will be recorded, in case the University will decide accordingly.

To verify the acquirement of the concepts an oral exam will be organized, whose goal is to verify the acquisition of the quantum mechanical fundaments of the chemical bond and the methods for the calculation of the electronic structure of molecules. The exam consists in the discussion of three arguments chosen among the topics treated during the lectures. The assessment, expressed in thirties, will take into account the knowledge level, the depth level as well as the exposition quality.The evaluation grid adopted is as follows:
- Excellent (30 - 30 cum laude): excellent knowledge of the topics, excellent command of language,
excellent analytical ability.
- Very good (27 - 29): good knowledge of the topics, notable fluency in language,
good analytical ability.
- Good (24-26): good knowledge of the main topics, fair command of language; he/she
student shows adequate analytical ability.
- Satisfactory (21-23): the student does not show full mastery of the topics
principals of teaching, despite possessing the fundamental knowledge; show anyway
satisfactory language skills and sufficient analytical ability.
- Sufficient (18-20): minimal knowledge of the main topics of teaching and
technical language, limited analytical ability.
- Insufficient: the student does not have acceptable knowledge of the contents of the
different topics of the program.