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physics.chem-ph2020★ 1.2k cited
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
physics.chem-ph2020★ 29 cited
Theoretical Prediction of Magnetic Exchange Coupling Constants from Broken-Symmetry Coupled Cluster Calculations
Henry F. Schurkus, Dian-Teng Chen, Hai-Ping Cheng +2
Exchange coupling constants () are fundamental to the understanding of spin spectra of magnetic systems. Here we investigate the broken-symmetry (BS) approaches of Noodleman and…
physics.chem-ph2020
Exploring the magnetic properties of the largest single molecule magnets
Henry F. Schurkus, Dianteng Chen, Matthew J. O'Rourke +2
The giant and wheels are the largest nuclearity single-molecule magnets synthesized to date and understanding their magnetic prope…