Dataset for Assessing Charge Transfer Characteristics of Triphenylamine Derivatives

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.

The repository contains four main types of files:

Orca Inputs: 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.

DFTB+ Inputs: These files facilitate the optimization of molecular structures using the tight-binding method DFTB3-3ob-MBD.

Optimized Conformers:  Each file contains a set of conformers (xyz format) obtained through the global optimization procedure conducted with CREST.

Python Script: This script calculates transfer integrals using the DIPRO method.

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.

Requirements

To effectively utilize the contents of this repository, ensure you have the following:

The latest release of Orca, which can be downloaded for free from the official site: https://orcaforum.kofo.mpg.de/

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.

The latest releases of CREST and xtb, both accessible from the Grimme Lab GitHub page: https://github.com/grimme-lab

The most recent version of DFTB+, which can be obtained from DFTB+ Official Site: https://dftbplus.org

These requirements are necessary for replicating and utilizing the results and functionalities provided by the repository effectively.

Python script

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.

The python script require three arguments: the momomer A and B and dimer orca output files:

     python Jeff-hole.py A.out B.out dimer.out

Acknowledgments

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.

本仓库包含各类核心组件，涵盖笛卡尔坐标、输入文件、由Orca生成的属性文件，以及可完整复现研究结果的Python脚本。

本仓库包含四类核心文件：

Orca输入文件：此类文件用于计算与钙钛矿太阳能电池功率转换效率相关的空穴传输材料的各类属性，包括重组能、化学反应性参数以及转移积分。

DFTB+输入文件：此类文件可借助紧束缚方法DFTB3-3ob-MBD实现分子结构优化。

优化后的构象体：每个文件均包含通过CREST全局优化流程得到的构象体集合（格式为xyz）。

Python脚本：该脚本借助DIPRO方法计算转移积分。

此外，本仓库还包含r2scan-3c格式的Orca梯度文件（涵盖能量、梯度以及以玻尔为单位的笛卡尔坐标）、经DFTB3-3ob-MBD优化的几何结构、TD-DFT-M06/6-31G(d,p)水平下的Orca输出文件，以及重组能计算步骤中由Orca生成的属性文件。

使用须知
为有效使用本仓库的内容，请确保已安装以下工具：

最新版Orca软件：可从其官方站点免费下载：https://orcaforum.kofo.mpg.de/

Python及cclib库：相关资源可访问https://cclib.github.io获取。请确保已安装Python 3.7及以上版本，以及NumPy 1.15及以上版本。

最新版CREST与xtb软件：均可从Grimme实验室的GitHub页面获取：https://github.com/grimme-lab

最新版DFTB+软件：可从其官方站点https://dftbplus.org获取。

上述依赖项是高效复现并使用本仓库提供的研究结果与功能的必要前提。

Python脚本
本代码文件可从Orca输出文件中提取数据，并通过矩阵与向量运算计算并输出转移积分。

该Python脚本需要三个输入参数：单体A、单体B以及二聚体的Orca输出文件：
python Jeff-hole.py A.out B.out dimer.out

致谢
Raul Flores感谢CONAHCYT提供的博士后奖学金（CVU: 365229）。作者们对LANCAD与CONAHCYT授予的超级计算机Miztli（位于墨西哥国立自治大学DGTIC中心）计算时长表示诚挚谢意。