Dataset for: Surface Hopping with Fully Correlated Methods
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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.
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Zenodo创建时间：
2025-12-30
