1.2k citations · 1.6k across the 5 of their papers we have counts for
4 papers · 1 filter
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…
Near-Exact Nuclear Gradients of Complete Active Space Self-Consistent Field Wave Functions
James E. T. Smith, Joonho Lee, Sandeep Sharma
In this paper, we study the nuclear gradients of heat bath configuration interaction self-consistent field (HCISCF) wave functions and use them to optimize molecular geometries for…
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…
Cheap and near exact CASSCF with large active spaces
James E. T. Smith, Adam A. Holmes, Bastien Mussard +1
We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration self-consistent field calculati…