Estudia

• CB1 - Que els estudiants sàpiguen aplicar els coneixements adquirits i la seva capacitat de resolució de problemes en entorns nous o poc coneguts dins de contextos més amplis (o multidisciplinaris) relacionats amb la seva àrea d'estudi.
• CB2 - Que els estudiants siguin capaços d'integrar coneixements i enfrontar-se a la complexitat de formular judicis a partir d'una informació que, sent incompleta o limitada, inclogui reflexions sobre les responsabilitats socials i ètiques vinculades a l'aplicació dels seus coneixements i judicis.
• CB3 - Que els estudiants sàpiguen comunicar les seves conclusions i els coneixements i raons últimes que les sustenten a públics especialitzats i no especialitzats d'una manera clara i sense ambigüitats, fent servir com a llengua vehicular l'anglès.
• CE3 - Identificar els principis de la Química Quàntica i el seu fonament matemàtic, i conèixer i distingir la metodologia específica de la Química Teòrica i Computacional i els seus límits d'aplicació.
• CE5 - Identificar les diferents forces intra i intermoleculars i reconèixer la seva importància en l'estructura i propietats físiques i químiques de sistemes moleculars i supramoleculars.

1. Theoretical, Computational and Quantum Chemistry

          1.1. What can be modelled and to which accuracy

          1.2. Molecular Mechanics vs WaveFunction methods

2. Elementary Quantum Chemistry

          2.1. The molecular Hamiltonian and the Born-Oppenheimer approximation

          2.2. Electronic and Nuclear Schrödinger equations

          2.3. Variational Principle and Perturbation Theory.

3. Molecular Orbital Theory

          3.1. The LCAO-MO approximation and the Secular equation

          3.2. Electron Spin and Antisymmetry Principle

          3.3. Many-electron Wave Functions: Hartree-product and Slater Determinant

4. Ab initio methods of electronic structure

          4.1. The Hartree-Fock approximation. Restricted and unrestricted WF

          4.2. Electron Correlation: dynamical and static correlation

          4.3. Configuration Interaction: Brillouin Principle. Truncated CI. Full-CI. Size consistency

          4.4. Moller-Plesset Perturbation Theory.

          4.5. Coupled-Cluster theory

          4.6. Multiconfigurational SCF and multireference methods.

5. Density functional theory

          5.1. Hohenberg–Kohn principles

          5.2. Kohn-Sham DFT

          5.3. “Classical” exchange-correlation functionals: The Jacob’s Ladder

          5.4. Hybrid functionals and the adiabatic connection

          5.5. Long-range corrected functionals and dispersion corrections

6. General performance overview of ab initio and DFT methods.

• Andrés, Juan Beltrán, Juan (DL 2000 ). Química teórica y computacional . Castelló: Publicacions de la Universitat Jaume I. Catàleg
• Levine, Ira N (cop. 2001 ). Química cuántica (5ª ed.). Madrid [etc.]: Prentice Hall. Catàleg
• Bertran Rusca, Juan (DL 2000 ). Química cuántica : fundamentos y aplicaciones computacionales . Madrid: Síntesis. Catàleg
• Jensen, Frank (cop. 1999 ). Introduction to computational chemistry . Chichester [etc.]: John Wiley & Sons. Catàleg
• Cramer, Christopher J (cop. 2002 ). Essentials of computational chemistry : theories and models . West Sussex: Wiley. Catàleg
• Young, David C (cop. 2001 ). Computational chemistry : a practical guide for applying techniques to Real-World problems . New York [etc.]: Wiley-Interscience. Catàleg
• Szabo, Attila (1996 ). Modern quantum chemistry : introduction to advanced electronic structure theory . New York [etc.]: Dover. Catàleg
• Helgaker, Trygve (2000 ). Molecular electronic-structure theory . Chichester [etc.]: John Wiley & Sons. Catàleg
• McWeeny, R (1989 ). Methods of molecular quantum mechanics (2nd ed.). London [etc.]: Academic Press. Catàleg
• Schaefer, Henry F (2004 ). Quantum chemistry : the development of ab initio methods in molecular electronic structure theory . Mineola, NY: Dover Publications. Catàleg
• Parr, Robert G (1989 ). Density-functional theory of atoms and molecules . Oxford [etc.]: University Press. Catàleg
• Lewars, Errol (cop. 2003 ). Computational chemistry : introduction to the theory and applications of molecular and quantum mechanics . Boston [etc.]: Kluwer Academic Publishers. Catàleg
• Lewars, Errol (cop. 2003 ). Computational chemistry. Boston [Mass.]: Kluwer Academic. Recuperat 04-07-2013, a http://ebooks.springerlink.com/UrlApi.aspx?action=summary&v=1&bookid=105483 Catàleg

Activitats d'avaluació:

The final exam and the test exam can be retaken. The evaluation will assess the degree of understanding of the concepts and theories, the ability to connect theoretical concepts with practical applications, and the ability to solve new problems.

The "exercise-solving" activities will be co-evaluated by the students in the group (peer evaluation) and the professor.

For all assessment activities, the use of artificial intelligence tools is only permitted to improve spelling, grammar, and the clarity of the written text, as well as for literature searches. Any AI tools used must be explicitly cited.

Criteris específics de la nota «No Presentat»:
A "Not presented" mark will only be considered if the student has not carried out any of the evaluation activities.

Avaluació única:
An exam to evaluate the understanding of the most relevant concepts in the course by means of questions of both the theoretical foundations and practical application. This exam can be retaken. The student must get a minimum mark of 5.0

Requisits mínims per aprovar:
Minimum mark to pass taking into account all evaluation activities is 5.0. The student must get a minimum mark of 4.0 for final exam in order for the activities to be considered in the final global evaluation mark.

Students can ask for individual or group appointment by contacting the lecturers during lectures or via e-mail.

Interaction takes place during lectures or using email