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An ab initio foundation model of wavefunctions that accurately describes chemical bond breaking

Foster, Adam et al.
arXiv (OAI Expanded) · Papers
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chemical-physics
Reliable description of bond breaking remains a major challenge for quantum chemistry due to the multireference character of the electronic structure in dissociating species. Multireference methods in particular suffer from large computational cost, which under the normal paradigm has to be paid ane
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