Molecular Tully Model Data Sets and Quantics files

Datasets contain the input and output files for the Quantics program to run MCTDH, vMCG, DD-vMCG and TSH calculations on the Ibele-Curchod models. There are six directories, two for each model to divide the calculations on the LVC Hamiltonian and the direct dynamics surfaces. These files can be used together with Quantics to generate the data in the paper Gomez et al (PCCP, 2024). The input files are standard ascii files, grouped into directories for the different systems 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.

本数据集包含用于Quantics程序开展MCTDH、vMCG、DD-vMCG及TSH计算的输入与输出文件，针对Ibele-Curchod模型体系进行相关计算。数据集共包含六个子目录，每个模型对应两个子目录，用于划分基于LVC哈密顿量与直接动力学势能面的计算任务。上述文件可配合Quantics程序复现Gomez等人2024年发表于《物理化学化学物理》（Physical Chemistry Chemical Physics，简称PCCP）的论文中所用数据。输入文件均为标准ASCII文件，按所研究的不同体系分组存放于对应目录。直接动力学模拟过程中计算得到的点位数据库采用SQLite格式，内置几何构型、能量、梯度等对应的数据表。更多细节可参见该论文。Quantics程序主要基于Fortran语言编写，用于开展量子动力学模拟，为开源软件，可在Linux工作站上运行，可通过向论文作者申请免费获取。如需了解该程序的更多细节，可参考期刊论文Comp. Phys. Comm., 248:107040–15, 2020。