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Molecular electronic excitations with Turbomole

Molecular electronic excitations with Turbomole
Päiväys: 15.01.2010 9:00 - 15.01.2010 17:00
Location details: -
Kieli: english-language
lecturers: Dr. Mikael Johansson (Department of Chemistry
University of Helsinki)
Hinta: -

The computation of electronic excitation spectra has now become possible for large molecules, via efficient implementations of time-dependent density functional theory (TDDFT) and the singles and approximate doubles coupled-cluster model (CC2). In this workshop, these methods are introduced as implemented in the program Turbomole. No prior experience with Turbomole will be needed.

Despite its name, the most common usage of TDDFT is to compute excited state properties within the linear response framework. In this case of excitation energies, no time dependence in modelled. CC2 is an alternative to TDDFT for computing excitation energies on large systems. It is not as efficient as TDDFT (yet, at least), but quite large systems can already be treated. Of the wave function based methods of computing excitation energies, it has, arguably, the best price/performance ratio.

8.45-9.00 Breakfast

9.00-12.00 Part I: Introduction to Turbomole in the CSC environment & Part II: Computing excitation energies at DFT and CC2 levels

12.00-13.00 Lunch

13.00-14.15 Part III: Visualising transition densities between ground and excited states

14.15-14.30 Coffee

14.30-16.30 Part IV: Computing excited state gradients and excited state geometries &

Part V: Computing excited state frequencies (time allowing)

Course materials