FN-DMC Data for Methyl Radical Addition to Olefins
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资源简介：
Repository containing all input and output files for QMCPACK calculations on 18 olefin systems, including PySCF-generated trial wavefunctions, Jastrow optimizations (1-, 2-, and 3-body), and VMC/DMC simulations. This dataset supports the PCCP manuscript “Fixed node-diffusion Monte Carlo achieves chemical accuracy in predicting substituent effects on activation energies and reaction enthalpies for methyl radical addition to substituted olefins”.
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Zenodo创建时间：
2025-09-05
