The theoretical study of excited states of molecules is a topic of growing interest due to its potential applications to many areas, The development of faster computers and new methodologies allows to study larger systems and also to consider dynamical calculations. This is an area of interest for many possible PhD or master studentes working not only in theory but also in experimental photochemistry or photophysics. In our experience of more than 10 years teaching this subject at master or doctorate level, it is a subject that requires combining theory and practice if we want the students to fully understand the concepts and methods.
Theoretical calculations of excited states is probably the area of quantum chemistry that requires more practice, calculations involve a detailed selection of configurations, careful analysis of the convergence and almost never can be run as a "black box" calculation. In this respect to do practical exercises is crucial to fully understand the methodology. For this reason we believe that this topic perfectly suits the proposed structure of a course with an equal distribution of theory and practice. The tutorial we propose on "Molecular Excited States" will be part of the European Master in Theoretical Chemistry and Computational Modelling (EMTCCM, see details at www.emtcccm.org) for first year Spanish Students, but it will be open to participants not involved in the master. Our goal is to offer our experience teaching this subject not only to the students doing the EMTCCM master in Spain, but also to other European master or doctorate students, this course will reinforce the contacts with other masters and European initiatives.
The level of the course corresponds to master or doctorate students in areas of physics and chemistry. For Spanish students of the EMTCCM master, this course will be a part of an optional subject. We expect to have around 15 students coming from this master, but the number of students in the proposed tutorial can be up to 40. We have a previous experience in the organization of a similar school in ZCAM on June 2011, in that case the tutorial was sponsored by the master and the COST action CMT0702. In this case there were 41 students registered coming from 12 different european countries, this gives an idea of the potential interest of the course.
The tutorial will cover different aspects related with the calculation of energies and properties of the excited states, the exploration of potential energy surfaces in the excited state, including conical intersections, as well as dynamical calculations.
We intend to offer an overview of the different state of the art techniques to evaluate excited states in molecules. We will present a multidisciplinary approach including lectures in the use of Quantum Chemistry methods for the evaluation of the energy of the excited states and the exploration of the different parts of the potential energy surfaces in the excited state with techniques that allow running dynamical calculations using these surfaces and techniques that evaluate simultaneously the electronic and nuclear motion. Applications to physics and chemistry will be covered.
The tutorial will be organized in 5 theoretical sessions a 5 practical ones in the computer lab. Both theoretical and practical sessions will be of 4 hours. A first lecture will be devoted to general aspects of modern photochemistry. Two lectures will be focussed in the main techniques to evaluate the energy and properties of electronic excited states: multiconfigurational methods and Time Dependent Density Functional Theory methods. The last two theoretical sessions will be devoted to dynamical aspects, using two different techniques: wave-packet propagations and Ab initio molecular dynamics (Born-Oppenheimer and Ehrenfest dynamics).
Two practical sessions will be centred in the calculation of excited states using multiconfigurational methods. Third sessions will focus in the practical aspects of the TDDFT calculations of energies and spectra. Last two sessions will considered the ab initio dynamical calculations