遇见数据集

Data for "Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation"

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Zenodo2025-12-15 更新2026-05-26 收录
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This repository contains the data computed in the paper "Size-Consistent Adiabatic Connection Functionals via Orbital-Based Matrix Interpolation" (https://arxiv.org/abs/2511.01961). It can be used along with the correpsonding Github reposities (https://github.com/kylebystrom/mp2-variants and https://github.com/kylebystrom/osmi_2025_scripts) to analyze and reproduce the data in this work. D4_TERMS, DFT, ISI, MODISI, MP2, and RMP2 contain the results of quantum chemistry calculations on subsets of the GMTKN55 database. NOFREEZE contains additional calculations on subsets of that data with correlated core electrons. BDC contains bond dissociation curve data for different simple systems with several quantum chemistry methods, and UEG contains computed correlation energy estimates of the uniform electron gas with variants of second-order peturbation theory. COMPILED_RESULTS.yaml and RESULTS_W4-11.yaml contain compiled results for some of the calculations, which can be used for reproducing figures in the paper and performing further analysis. See the paper and associated Github repositories for further details.

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Zenodo
创建时间:
2025-12-15
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