(in Polish) State of the art computational electronic spectroscopy 0800-COMSPEC2
The course will build upon the knowledge gained in CompSpec I. The student will understand electronic structure theory more deeply, focusing on correlation-based methods. We will also cover the basic ideas of separating the Schrödinger equation into nuclear and electronic parts and look closely at the atomic Schrödinger equation. We will further cover the most important and standard quantum chemistry methods that account for the correlated motion of the electrons. These include:
- MP2
- CI
- MCSCF (e.g., CASSCF)
- CC, specifically CCD
- EOM-CC, specifically EOM-CCD
- diagrammatic representation of CC
In the lab course, the student will apply his/her knowledge gained in the lecture to the state-of-the-art problem. We will calculate the potential energy surfaces of small molecules and model molecular interactions and electronically excited states. The student will get to know selected quantum chemistry software packages that contain post-Hartree-Fock methods (e.g., Molpro, OpenMolcas, NWChem).
Total student workload
Learning outcomes - knowledge
Learning outcomes - skills
Learning outcomes - social competencies
Teaching methods
Expository teaching methods
- description
- problem-based lecture
- discussion
Exploratory teaching methods
- laboratory
- classic problem-solving
- practical
Online teaching methods
- methods developing reflexive thinking
Prerequisites
Course coordinators
Assessment criteria
performance-based (passed or not), small research project performed in the lab course.
Bibliography
1. T. Helgaker and P. Jorgensen and J. Olsen, "Molecular Electronic-Structure Theory”, Wiley, 2000.
2. I. Shavitt and R. Bartlett, "Many-body methods in chemistry and physics”, Cambridge University Press, 2009
Additional information
Additional information (registration calendar, class conductors, localization and schedules of classes), might be available in the USOSweb system: