Linqing Peng

The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

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 chemical method development. This article reviews the major advances since the previous overview in...

Conceptual Shift inOur Understanding of DegenerateRadical Spin Systems: Spin-Rotation Coupling Turned on Its Head

Abstract For most chemists, Kramers’ degeneracy refers to the fact that for any radical system, every potential energy surface is at least doubly degenerate (with spin up and spin down, time-reversed solutions) for all nuclear positions X. Yet, as is well-known to the community o...