Research Data for: Accurate Energies for ππ* Excited States via Exchange Scaling: the XS-CASSF method

Name: Research Data for: Accurate Energies for ππ* Excited States via Exchange Scaling: the XS-CASSF method
Creator: Loughborough University
Published: 2026-05-18 10:46:02
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DataCite Commons2026-05-18 更新2026-05-03 收录

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https://repository.lboro.ac.uk/articles/dataset/Research_Data_for_Accurate_Energies_for_Excited_States_via_Exchange_Scaling_the_XS-CASSF_method/30665393

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Contents (folders and files are given in bold)The folder contains four main subfolders: data-set, hexatriene, pqdm, and molecular-materials. The dataset folder presents the data for all investigated molecules in the dataset (Figure 1 of the article). Inside, there are subfolders for each molecule's calculations, using the active space as described in Table 1. Each molecule subfolder contains further subfolders named according to the μ-ν values used for the calculations. At this level, there is also a subfolder named mean-errors with the following files: error_allst_μ-ν.txt: Displays the energy gap for all considered states from the ground state, oscillator strength, and deviation from the data in QUESTDB. (https://lcpq.github.io/QUESTDB_website/). error_sing_μ-ν.txt: As above but for only singlet states. hexatriene: Contains four subfolders named according to the μ-ν values used for the calculations. The results within these folders were utilized to produce Figure 4 of the paper. pqdm: This folder has two subfolders, plane and rotation. plane: Includes four subfolders named according to the μ-ν values used for the calculations. The data within these folders were used to create Figure 6 of the paper.rotation: Contains the data used for Figure 7 of the paper, with seven subfolders named as the angles considered for the pqdm molecule rotation (0deg, 10deg, 20deg, 30deg, 40deg, 50deg, and 60deg). Each of these subfolders contains subfolders named according to the μ-ν values used for the calculations within them.molecular-materials: Analysis of molecular materials as shown in Figure 10 of the main article. The subfolders correspond to the different molecules as shown in Figure 10 of the main text.Inside each molecule folder, there are four subfolders corresponding to the different methods used:CASSCF: Standard CASSCF using COLUMBUSXS-CASSCF: XS-CASSCF using COLUMBUSCAM-B3LYP: TDDFT/CAM-B3LYP using Q-ChemSCS-CC2: SCS-CC2 using Turbomole© the authors

提供机构：

Loughborough University

创建时间：

2026-04-14