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physics.chem-ph2026
Near Chemical Accuracy From Size-Consistent Padé Resummed Møller-Plesset Perturbation Theory
Kyle Bystrom, Timothy C. Berkelbach, Diptarka Hait
Padé resummation of the correlation energy from Møller-Plesset (MP) perturbation theory is not size-consistent and is therefore seldom used. We present an orbital-based Padé resumm…
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…