Dataset for "Effect of benzothiadiazole-based π-spacers on fine-tuning of optoelectronic properties of oligothiophene-core donor materials for efficient organic solar cells: a DFT study"

<p># Data and code for "Effect of benzothiadiazole-based π-spacers on fine-tuning of optoelectronic properties of oligothiophene-core donor materials for efficient organic solar cells: a DFT study."</p><p>## Contents</p><p>* data-{type}/*: reproducible data</p><p>* job.job : example slurm script</p><p>&nbsp;</p><p>## Description of the data</p><p>The data are organized in subdirectories *data-{type}/{system}/* corresponding to the considered molecules and simulation type:</p><p>* data-gs: Ground state calculations</p><p>* data-td: TD-DFT calculations</p><p>The contents of each subdirectory are:</p><p>* data-gs/{system}/structure.xyz: physical atomic structure</p><p>* data-td/{system}/td-dft/td_uvvis.txt: photoabsorption spectrum</p><p>The spectrum plots in the article correspond to the first (x values) and second (y values) columns of the spectrum files.</p><p>&nbsp;</p><p>## Reproduction of the data</p><p>The data were produced using Gaussian version g16.A.01</p><p>The calculation of the data of a system consists of the following steps:</p><p>1. Ground-state (gs) calculation:</p><p>&nbsp; &nbsp;* Prepare the input file for the gs by adjusting the parameters of the ground state calculations:</p><p>&nbsp; &nbsp; &nbsp;* "# opt b3lyp/6-311+g(d,p) scrf=(smd,solvent=chloroform) geom=connectivity empiricaldispersion=gd3bj out=wfn"</p><p>&nbsp; &nbsp; &nbsp; * out = wfn keyword to create a wfn file of the ground state that will be used for EDD and RDG investigations</p><p>&nbsp; &nbsp;* Submit the job.job file for the gs calculation as appropriate for the particular input file of the system</p><p>&nbsp; &nbsp;* The optimized sturctures are visualised using GaussView</p><p>2. Time-propagation calculation:</p><p>&nbsp; &nbsp;* Requires finished ground-state calculation</p><p>&nbsp; &nbsp;* Set up the TD-DFT calculation parameters as necessary:</p><p>&nbsp; &nbsp; &nbsp;* "# td=(nstates=6) wb97xd/6-311+g(d,p) scrf=(smd,solvent=chloroform) guess=read density out=wfn"</p><p>&nbsp; &nbsp; &nbsp; * density out = wfn keywords to create a wfn file of the excited state that will be used for EDD investigation</p><p>&nbsp; &nbsp;* Submit the job.job file for TD-DFT calculation as appropriate for the particular system</p><p>&nbsp; &nbsp;* The photoabsoption specta are visualised using GaussView</p><p>3. RDG calculation:</p><p>&nbsp; * Put the .wfn file of the gs calculation in the command window of the open source Multiwfn software and follow the sturcture in Section 3.23.1 in the manual</p><p>4. DOS calculation:</p><p>&nbsp; * The dos curves are plotted starting from the .fchk of the ground state geometry, select the atoms index &nbsp;corresponding to the diffrents subpart of the studied molecules (donor, acceptor, pi-spacer)</p><p>&nbsp; * Put the .fchk file of the gs calculation in the command window of the open source Multiwfn software and follow the structure in Section 4.10.1 in the manual</p><p>&nbsp; &nbsp; * the output generates .chk file which is transformed to .fchk file : formchk .chk .fch</p><p>5. TDM calculations:</p><p>&nbsp; * Requires finished ground-state calculation</p><p>&nbsp; * Set up the TD-DFT calculaton parameters as necessary</p><p>&nbsp; &nbsp; * "# td=(nstates=6) wb97xd/6-311+g(d,p) scrf=(smd,solvent=chloroform) guess=read density transition=1 iop(6/8=3) out=wfn"</p><p>&nbsp; * Put the .fchk file of the gs calculation in the command window of the open source Multiwfn software and follow the sturcture in Section 4.18.8 in the manual</p><p>6. EDD calculation:</p><p>&nbsp; * Edd plots are plotted based on the es.wfn and gs.wfn following Section 4.18.1 in the manual</p><p>&nbsp;</p>