Dataset for: Surface Hopping with Fully Correlated Methods

These datasets contain the initial conditions and dynamics generated by Newton-X (Newton-X v3.5.2) through interfaces with multiple third-party software. It contains simulations of Fulevene and Pyrrole at different electronic structure methods. It accompanies the paper: Surface Hopping with Fully Correlated Methods. Available at: https://doi.org/10.26434/chemrxiv-2025-jc6dp-v2.本数据集包含由Newton-X（Newton-X v3.5.2）通过与多款第三方软件的交互接口生成的初始条件与动力学数据。数据集涵盖了采用不同电子结构方法对Fulevene与吡咯（Pyrrole）开展的模拟计算。本数据集配套的论文为"Surface Hopping with Fully Correlated Methods"（基于完全相关方法的表面跳跃模拟），可通过以下链接获取：https://doi.org/10.26434/chemrxiv-2025-jc6dp-v2。