P y SCF: the Python‐based simulations of chemistry framework

Python‐based simulations of chemistry framework (P y SCF) is a general‐purpose electronic structure platform designed from the ground up to emphasize code simplicity, so as to facilitate new method development and enable flexible computational workflows. The package provides a wide range of tools to support simulations of finite‐size systems, extended systems with periodic boundary conditions, low‐dimensional periodic systems, and custom Hamiltonians, using mean‐field and post‐mean‐field methods with standard Gaussian basis functions. To ensure ease of extensibility, P y SCF uses the Python language to implement almost all of its features, while computationally critical paths are implemented with heavily…

• NS
  National Science Foundation
• UD
  U.S. Department of Energy
• SF
  Simons Foundation
• PU
  Princeton University
• CI
  California Institute of Technology
• OO
  Office of Science