Journal
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
Volume 8, Issue 1, Pages -Publisher
WILEY
DOI: 10.1002/wcms.1340
Keywords
-
Funding
- US National Science Foundation [CHE-1650436, ACI-1657286]
- US Department of Energy, Office of Science [DE-SC0010530, DE-SC0008624]
- Princeton University
- California Institute of Technology
- Direct For Computer & Info Scie & Enginr [1657286] Funding Source: National Science Foundation
- Direct For Mathematical & Physical Scien [1650436] Funding Source: National Science Foundation
Ask authors/readers for more resources
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. (C) 2017 Wiley Periodicals, Inc.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available