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physics.chem-ph2026
THEMol dataset: Torsion, Hessian, and Energy of Molecules
Jiashu Liang, Tianze Zheng, Yu Xia +13
We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to…
physics.chem-ph2026
The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project
Qiming Sun, Matthew R Hermes, Xiaojie Wu +100
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum…
physics.chem-ph2026★ 1 cited
GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules
Zehao Zhou, Xiaojie Wu, Yanheng Li +5
We introduce a GPU-accelerated implementation of time-dependent density functional theory with the minimal auxiliary basis approach (TDDFT-risp) in GPU4PySCF, together with large s…