PySCF: the Python‐based simulations of chemistry framework

• DOI: 10.1002/wcms.1340
• Publication Date: 2017-09-28T16:17:10Z
• Authors: Qiming Sun; Timothy C. Berkel...; Nick S. Blunt; George H. Booth; Sheng Guo; Zhendong Li; Junzi Liu; James D. McClain; Elvira R. Sayfuty...; Sandeep Sharma; Sebastian Wouters; Garnet Kin‐Lic Chan
• Keywords: Python; Fortran; Periodic boundary conditions; Quantum Chemistry

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 facilitate new method development and enable flexible computational workflows. The package provides wide range tools support finite‐size systems, extended systems with periodic boundary conditions, low‐dimensional custom Hamiltonians, using mean‐field post‐mean‐field methods standard Gaussian basis functions. To ensure ease extensibility, P SCF uses Python language implement almost all its features, while computationally critical paths are implemented heavily optimized C routines. Using this combined Python/C implementation, efficient best existing or Fortran‐based quantum programs. In paper, we document capabilities design philosophy current version package. WIREs Comput Mol Sci 2018, 8:e1340. doi: 10.1002/wcms.1340 This article categorized under: Structure Mechanism > Computational Materials Science Electronic Theory Ab Initio Methods Software Quantum Chemistry