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WIREs Comput Mol Sci

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PySCF: the Python‐based simulations of chemistry framework

Software Focus

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

Published Online: Sep 28 2017

DOI: 10.1002/wcms.1340

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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.

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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.

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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.

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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.

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Using Python to combine the calculation and data post‐processing in one script.

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Example to use a custom Hamiltonian.

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Example to access AO integrals.

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Example to generate localized orbitals and to plot them in Jmol.

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Example to enable the density matrix renormalization group (DMRG) solver in a complete active space self‐consistent field (CASSCF) calculation.

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