P<scp>y</scp>SCF: the Python‐based simulations of chemistry framework

TLDR

The paper documents the capabilities and design philosophy of P y SCF, a general‑purpose electronic‑structure platform that prioritizes code simplicity to enable new method development and flexible computational workflows. P y SCF offers extensive tools for finite‑size, periodic, and low‑dimensional systems, employing mean‑field and post‑mean‑field methods with Gaussian basis functions, and implements most features in Python while delegating computationally critical paths to optimized C routines for extensibility. The combined Python/C implementation delivers performance comparable to the best existing C or Fortran‑based quantum‑chemistry programs. Published in WIREs Computational Molecular Science, 2018, 8:e1340 (doi:10.1002/wcms.1340).

Abstract

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 optimized C routines. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortran‐based quantum chemistry programs. In this paper, we document the capabilities and design philosophy of the current version of the P y SCF package. WIREs Comput Mol Sci 2018, 8:e1340. doi: 10.1002/wcms.1340 This article is categorized under: Structure and Mechanism &gt; Computational Materials Science Electronic Structure Theory &gt; Ab Initio Electronic Structure Methods Software &gt; Quantum Chemistry