Research Data For: "Implicit And Explicit Host Effects On Excitons In Pentacene Derivatives"

This file was created by Robert J. Charlton on 26th November 2017. It contains all input files necessary to reproduce the results presented in the publication "Implicit and explicit host effects on excitons in pentacene derivatives". The data in this file is organised as follows. The folder ONETEP contains input files to perform geometry optimisations, natural bond orbital (NBO) analysis, excited state energy calculations with TDDFT & \Delta SCF and decomposition of Kohn-Sham molecular orbitals in terms of the underlying NGWF basis. Also included are compilations of data used for plotting Figures in the main publication and the Supporting Information (SI). Further details can be found in the relevant subfolders. The folder Gaussian contains input and output files for excited state calculations with various exchange-correlation (XC) functionals and solvent environments performed with Gaussian 09. The main XC functionals used are the semi-local PBE and two optimally tuned (OT) range-separated hybrid functionals, OT-LCwPBE and OT-CB3LYP. The file all_rsep_params.txt contains the parameters used for tuning the range-separated functionals; see the SI for more details. Update: Gaussian folder also contains Density of States (DOS) data.本数据集文件由Robert J. Charlton于2017年11月26日创建，内含复现论文《并五苯衍生物中激子的隐式与显式宿主效应》（"Implicit and explicit host effects on excitons in pentacene derivatives"）所展示结果所需的全部输入文件。本文件内的数据组织方式如下。 ONETEP文件夹内含用于执行几何优化、自然键轨道（Natural Bond Orbital, NBO）分析、含时密度泛函理论（Time-Dependent Density Functional Theory, TDDFT）与Δ自洽场（Δ Self-Consistent Field, ΔSCF）的激发态能量计算，以及基于底层归一化高斯型波函数（Normalized Gaussian-Type Wavefunction, NGWF）基组分解科恩-沈吕九分子轨道的输入文件。此外还包含用于绘制主论文与补充材料（Supporting Information, SI）中所有图表的数据汇总文件。更多细节可参阅相关子文件夹。 Gaussian文件夹内含使用Gaussian 09软件，针对不同交换-关联（exchange-correlation, XC）泛函与溶剂环境开展激发态计算所需的输入与输出文件。所使用的主要XC泛函包括半局域PBE泛函，以及两种最优调谐（optimally tuned, OT）长程分离杂化泛函OT-LCwPBE与OT-CB3LYP。文件all_rsep_params.txt内含用于调谐长程分离泛函的参数；更多细节可参阅补充材料。 更新说明：Gaussian文件夹同时包含态密度（Density of States, DOS）数据。