GDB-9-Ex_EOM-CCSD-SUBSET-100

This is a subset of the original GDB-9-Ex_EOM-CCSD dataset at https://doi.org/10.13139/OLCF/2318313. It consists of 100 randomly selected molecules from the original dataset that consists of 80,593 molecules. This dataset contains data-intensive quantum chemical electronic structure calculations for organic molecules of the GDB-9-Ex dataset. Calculations were performed using the Equation of Motion Coupled Cluster (EOM-CCSD) first principles method using the ORCA software. It provides UV-vis spectra calculations of molecules with a high level of accuracy. The optical spectra behavior was collected based on the optimized molecular geometries in the DFTB method with 3ob parameters. All calculations utilized the def2-TZVP basis sets with the auxiliary def2/J and def2-TZVP/C basis sets. The similarity-transformed EOM-CCSD method that used domain-based local pair natural orbitals (DLPNO) approximation which constitutes the STEOM-DLPNO-CCSD method was used. This method is based on the STEOM approach and was found to make accurate predictions of transition energies for organic molecules. For the excitation energy calculations, the lowest 50 excitation states were calculated.

本数据集是原始GDB-9-Ex_EOM-CCSD数据集（DOI：https://doi.org/10.13139/OLCF/2318313）的一个子集。它包含从原始80593个分子数据集中随机选取的100个分子。本数据集涵盖了GDB-9-Ex数据集中有机分子的高数据量量子化学电子结构计算结果。计算采用第一性原理方法中的运动方程耦合簇（Equation of Motion Coupled Cluster, EOM-CCSD），并通过ORCA软件执行。它提供了高精度的分子紫外-可见（UV-vis）光谱计算结果。光谱行为基于采用3ob参数的密度泛函紧束缚（DFTB）方法优化得到的分子几何结构进行采集。所有计算均使用def2-TZVP基组，并辅以def2/J和def2-TZVP/C辅助基组。计算采用了基于域的局域对自然轨道（domain-based local pair natural orbitals, DLPNO）近似的相似变换运动方程耦合簇（EOM-CCSD）方法，即STEOM-DLPNO-CCSD方法。该方法基于STEOM框架，已被证实能准确预测有机分子的跃迁能。在激发能计算中，计算了最低的50个激发态。