Modelling Photodissociation: Quantum Dynamics Simulations of Methanol

Data supporting the calculations in the paper. These include the input and output and database files for the Quantics program to run DD-vMCG simulations of the photodissociation of methanol, as well as the input and output files for MCTDH simulations of the absorption spectrum. These files can be used together with Quantics to generate the data in the paper Cigrang and Worth (J. Phys. Chem. A, 128: 7546–7557, 2024). The data files are standard ascii files, grouped into directories for the different models and approximations studied. The databases with the points calculated during the direct dynamics simulations are SQLite format with tables for geometries, energies, gradients etc. More details are in the paper. The Quantics program is a mostly Fortran code for running quantum dynamics simulations. It is open source and runs on linux workstations. It is freely available on request to the authors of the paper. For further details of the program see Comp. Phys. Comm., 248:107040–15, 2020.

本数据集支持论文中的计算过程。其中包含运行Quantics程序进行甲醇光解的DD-vMCG模拟所需的输入和输出数据库文件，以及MCTDH模拟吸收光谱的输入和输出文件。这些文件可与Quantics程序结合使用，生成Cigrang与Worth（J. Phys. Chem. A, 128: 7546–7557, 2024）论文中所述的数据。数据文件均为标准ASCII格式，按不同的模型和近似方法组织于目录中。在直接动力学模拟过程中计算出的点集以SQLite格式存储，包含几何、能量、梯度等表格。论文中提供了更多详细信息。Quantics程序主要采用Fortran编写，用于量子动力学模拟。该程序为开源软件，可在Linux工作站上运行，并可从论文作者处免费获取。有关程序详情，请参阅Comp. Phys. Comm., 248:107040–15, 2020。