Local OP: laboratory of applied theoretical chemistry

Introduce the student to the practical aspects of computational chemistry and program management: Students should know the most important quantum mechanical methods and know how to select and apply different methods to problem solving.

Several experiments in computational chemistry will be done in the computer room. The exercises will involve

(1) Conformational analysis.
(2) Evaluation of electrostatic properties.
(3) Study of intermolecular interactions.
(4) Reactivity and chemical dynamics.

Guiding notes developed specifically for each of the experiments. In general, these notes include specific bibliography of books, in some cases, photocopies of an article.

- Improving the practical aspects of laboratory of computational chemistry.
- Manage with ease the computer program Gaussian 09.
- Distinguish between different quantum mechanical methods and know how to select and apply the methods to solve simple chemical problems.

Students are given a brief theoretical introduction. By that time all the guiding notes were delivered to them. For some exercises, students should review the concepts that they indicate, and review the literature that is recommended. At the end of each practice the student must expose and discuss the results and conclusions with the teacher.

- Continuous assessment through work in the computer lab. Also evaluated the experimental results obtained in each practice and the degree of understanding of the objectives and the techniques and methods used.
- Final exam will be held in the Computer Room during the last days of exercises.
-To pass the course will be necessary to obtain a minimum grade of 5. No student can pass the subject without making all assigned practices.

Apart from the work in the laboratory hours, students may need an average of 15 hours of personal work.

Study the theoretical aspects related to the exercises.

In cases of fraudulent performance of exercises or tests, the procedures contained in the "Regulations for evaluating student academic performance and reviewing grades" will be applied.