Dataset for Assessing Charge Transfer Characteristics of Triphenylamine Derivatives

<p>This repository comprises various essential components, including Cartesian coordinates, input files, properties files generated by Orca, and a Python script enabling the complete recreation of the results.</p> <p>The repository contains four main types of files:</p> <ol> <li><strong>Orca Inputs:</strong> These are utilized to compute properties of hole transporting materials associated to the power efficiency conversion of perovskite solar cells, such as reorganization energies, chemical reactivity parameters and transfer integrals.</li> <li><strong>DFTB+ Inputs:</strong> These files facilitate the optimization of molecular structures using the tight-binding method DFTB3-3ob-MBD.</li> <li><strong>Optimized Conformers:&nbsp;</strong> Each file contains a set of conformers (xyz format) obtained through the global optimization procedure conducted with CREST.</li> <li><strong>Python Script: </strong>This script calculates transfer integrals using the DIPRO method.</li> </ol> <p>Additionally, the repository includes r2scan-3c Orca gradient files (which encompass energy, gradient, and Cartesian coordinates in Bohr units), DFTB3-3ob-MBD optimized geometries, TD-DFT-M06/6-31G(d,p) Orca outputs, and properties files generated by Orca during the reorganization energy calculation step.</p> <p><strong>Requirements</strong></p> <p>To effectively utilize the contents of this repository, ensure you have the following:</p> <ul> <li>The latest release of Orca, which can be downloaded for free from the official site: https://orcaforum.kofo.mpg.de/</li> <li>Python, along with the cclib library, available at https://cclib.github.io. Ensure you have Python (version 3.7 or higher) and NumPy (version 1.15 or higher) installed.</li> <li>The latest releases of CREST and xtb, both accessible from the Grimme Lab GitHub page: https://github.com/grimme-lab</li> <li>The most recent version of DFTB+, which can be obtained from DFTB+ Official Site: https://dftbplus.org</li> </ul> <p>These requirements are necessary for replicating and utilizing the results and functionalities provided by the repository effectively.</p> <p><strong>Python script</strong></p> <p>The python code files extract the data from Orca file output and perform the matrix and vector products to calculate and display the transfer integral.</p> <p>The python script require three arguments: the momomer A and B and dimer orca output files:</p> <p>&nbsp;<em> &nbsp; &nbsp;python Jeff-hole.py A.out B.out dimer.out</em></p> <p><strong>Acknowledgments </strong></p> <p>Raul Flores acknowledges CONAHCYT for the postdoctoral fellowship (CVU: 365229). The authors gratefully acknowledge the computing time granted by LANCAD and CONAHCYT on the supercomputer Miztli at DGTIC UNAM.</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p> <p>&nbsp;</p>