Research data supporting “Predicting solvatochromic shifts and colours of a solvated organic dye: The example of Nile Red”

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Change log
Zuehlsdorff, TJ 
Haynes, PD 
Payne, MC 
Hine, NDM 

This file was created by Tim J. Zuehlsdorff on the 17th of October 2016. It contains all input files necessary to reproduce the results of the publication "Predicting solvatochromic shifts and colours of a solvated organic dye: The example of Nile Red". The data in this file is organised as follows. The folder NWChem contains input files to perform the scan over the S1 potential energy surface under rotation around the C-N bond of nile red in vacuum, both with PBE and with CAM-B3LYP. The PBE results also generate the ground state potential energy surface that is used for the parameterisation of the AMBER forcefield. The folder experimental_results contains both the raw data plotted in Figure 2 of the publication, as well as the raw data collected from 20 different solvents used to parameterise Eqn. 1 of the publication. The folders toluene, acetone, ethanol, hexane, respectively contain all ONETEP input files for all snapshots considered for the appropriate solvents. The ones labelled "implicit" are the ones that have the solvent environment stripped away and are calculated in the implicit solvent only. The folder raw_spectra contains the raw data that is used to produce all spectra in the publication and is created from the converged results from all ONETEP input files. All ONETEP input files are labelled with a .dat file label. Note that the ONETEP calculations making use of implicit solvation were all performed in several stages. First a calculation in vacuum and open BC was performed. Then the resulting density was used to define a cavitiy for the dielectric medium felt by the system and a ground state, conduction optimisation and LR_TDDFT calculation was perfomed sequentially. Please refer to the user manuals on the ONETEP website ( for further details regarding how to perform these calculations. All NWChem input files were run using version 6.3. All ONETEP calculations were run using the ONETEP developers version

Software / Usage instructions
ONETEP version NWChem version 6.3
TDDFT, solvatochromic shifts, Nile Red
EPSRC [EP/J017639/1, EP/J015059/1]