This Title All WIREs
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 25.113

PySCF: the Python‐based simulations of chemistry framework

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

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
Example to define a custom exchange‐correlation functional for a density functional theory (DFT) calculation.
[ Normal View | Magnified View ]
Comparison of the input script for serial‐ and MPI‐mode calculations. Except for the module to import, the MPI parallel mode takes exactly the same input as the serial mode.
[ Normal View | Magnified View ]
Example to use plugins in Python‐based simulations of chemistry framework (PySCF). The mean‐field calculation is decorated by the density fitting approximation, X2C relativistic correction and second‐order self‐consistent field (SCF) solver.
[ Normal View | Magnified View ]
Accessing documentation within the IPython shell. The question mark activates the documentation window in the bottom area. The pop‐up menu for code auto‐completion is triggered by the <Tab> key.
[ Normal View | Magnified View ]
Using Python to combine the calculation and data post‐processing in one script.
[ Normal View | Magnified View ]
Example to use a custom Hamiltonian.
[ Normal View | Magnified View ]
Example to access AO integrals.
[ Normal View | Magnified View ]
Example to generate localized orbitals and to plot them in Jmol.
[ Normal View | Magnified View ]
Example to enable the density matrix renormalization group (DMRG) solver in a complete active space self‐consistent field (CASSCF) calculation.
[ Normal View | Magnified View ]

Related Articles

Top Ten WCMS Articles

Browse by Topic

Software > Quantum Chemistry
Electronic Structure Theory > Ab Initio Electronic Structure Methods
Structure and Mechanism > Computational Materials Science

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts