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copper 1correlation-consistent methods 1gaussian basis sets 1material-constrained optimization 1periodic solids 1

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physics.chem-ph2026

Correlation-consistent Gaussian basis sets for copper solids from material-constrained atomic optimization

Jincheng Yu, Xiaoyu Zhang, Min-Ye Zhang +3

The authors introduce a material-constrained atomic optimization (MCAO) framework to generate correlation‑consistent Gaussian basis sets for copper solids that avoid linear‑depende…