Química Computacional

Objectives

Computational Chemistry I will provide the students with basic knowledge in Quantum Chemistry (QC) methodologies with emphasis on its practical applications in multidisciplinary scientific projects. After the intensive semester the student will be able to read scientific literature involving a strong interpretative QC component and the associated jargon of the field. Strategies for bottom up design of new compounds, structure-property relationships and mechanistic studies will be provided through a hands-on multidisciplinary project. Strengths, pitfalls and limits of application of the most popular methodologies (Hartree-Fock, Perturbation Theory, Configuration Interaction, DFT, TDDFT, Coupled Cluster and Equation of Motion) will be discussed and a selection applied in the transdisciplinary project.

Syllabus

Introduction to Quantum Chemistry. Basis Sets. Reference to the importance of Gaussian bases in computation. Methods based on wave functions (WFT), electron density (DFT) and geminals (CC). The Hessian matrix and its role in the study of the Potencial Energy Surface topology. Excited states and photochemistry. Development of a trans-disciplinary project.

Cross Competence Component

Knowledgeable of the material world for an active citizenship Ability to research, select and rationalize information Assertivity and authonomy Team work and lidership qualities Analitic skils Written and oral communication skills

Programming And Computing Component

Not a first cycle uC

Ethical Principles

All members of a group are responsible for the group work. I any assessment every student shall honestly disclose any help received and sources used. In an oral assessment, every student shall be able to present and answer questions about the entire assignment an solution.