DFT-Turbomole

Description

With this Wano, the user can choose one several molecules for a subsequent screening of properties.

Server setup

The code is based on python and the necessary virtual environment on the server is provided by Simstack. In addition, a configuration file called marvin.config needs to be provided in $NANOMATCH/$NANOVER/configs on the server in order to provide access to the Marvin Suite.

Required input

The required input consists of at least one molecule which can provided in different formats (see below)

WaNo Settings

• Molecules input
  Either a single molecule or a list of molecules can be chosen for (all of) which Gaussian input files are written out. If 'List of Smiles with charge/multiplicity' is chosen in 'multiple molecules' mode, a file containing one line per molecule with space-separated SMILES code, charge and multiplicity must be provided.

• Calculation of spectra
  Choose which type of spectra are to be calculated in the workflow.

Output

The output of this WaNo consists of Gaussian-type input files (*.inp) for all molecules.