1.2k citations · 1.5k across the 17 of their papers we have counts for
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physics.chem-ph2020★ 69 cited
The Variational Localized Active Space Self-Consistent Field Method
Matthew R. Hermes, Laura Gagliardi
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules…
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…