PySCF: the Python-based simulations of chemistry framework

Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James D. McClain, Elvira R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters, Garnet Kin Lic Chan

Research output: Contribution to journalArticlepeer-review

932 Scopus citations

Abstract

Python-based simulations of chemistry framework (PySCF) 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, PySCF 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 PySCF package. WIREs Comput Mol Sci 2018, 8:e1340. doi: 10.1002/wcms.1340. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry.

Original languageEnglish (US)
Article numbere1340
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume8
Issue number1
DOIs
StatePublished - Jan 2018

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Computer Science Applications
  • Physical and Theoretical Chemistry
  • Computational Mathematics
  • Materials Chemistry

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