Non-Adiabatic Direct Quantum Dynamics using Force Fields: Towards Solvation

Data supporting the calculations in the paper. These include the input and output files for the Quantics program to run vMCG and ML-MCTDH simulations of a uracil vibronic coupling model, as well as the input, output and database files for DD-vMCG simulations using force-field potentials. These files can be used together with Quantics to generate the data in the paper Cigrang et al (JCP, 160: 174120, 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。其中包含用于运行尿嘧啶振动态耦合模型vMCG和ML-MCTDH模拟的Quantics程序输入和输出文件，以及采用力场势能的DD-vMCG模拟的输入、输出和数据库文件。这些文件可与Quantics程序结合，生成Cigrang等人（JCP，160: 174120，2024）论文中的数据。数据文件为标准的ASCII格式，按不同的模型和近似方法组织于各个目录中。数据库文件以SQLite格式存储，包含几何形状、能量、梯度等表格。更多详细信息请参阅论文。Quantics程序主要使用Fortran编写，用于执行量子动力学模拟。该程序为开源软件，可在Linux工作站上运行。根据论文作者请求，该程序可免费获得。关于该程序的进一步细节，请参阅Comp. Phys. Comm.，248:107040–15，2020。