DFT-Turbomole

Description

With this Workflow, IR as well as UV/Vis spectra can be calculated for a large set of molecules using the DFT-Turbomole WaNo.

Server setup

The code is based on python and the necessary virtual environment on the server is provided by Simstack. In addition, configuration files are necessary for the DFT-Turbomole and Prepare-Screening WaNos (cf. the respective README files).

Required input

The required input consists of one or several molecules which can be provided in different formats. In addition, the resource requests need to be adjusted to your HPC cluster.

Settings

• Prepare-Screening
  Chose your molecule(s) and the type of desired spectra.

• DFT-Turbomole
  Choose your DFT method (functional, basis set, dispersion correction, ...) in the second DFT-Turbomole WaNo ('DFT-Turbomole_1'). Note that UV/Vis emission spectra cannot be calculated when a COSMO model is selected.

Output

The output of this Workflow consists of (if chosen) one IR and one U/Vis spectrum (absorption and emission) per molecule.