23 lines
1.1 KiB
Markdown
23 lines
1.1 KiB
Markdown
---
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title: "PySCF"
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chunk: 1/1
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source: "https://en.wikipedia.org/wiki/PySCF"
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category: "reference"
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tags: "science, encyclopedia"
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date_saved: "2026-05-05T12:17:14.409485+00:00"
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instance: "kb-cron"
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---
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Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language. The package aims to provide a simple, light-weight and efficient platform for quantum chemistry code developing and calculation. It provides various functions to do the Hartree–Fock, MP2, density functional theory, MCSCF, coupled cluster theory at non-relativistic level and 4-component relativistic Hartree–Fock theory. Although most functions are written in Python, the computation critical modules are intensively optimized in C. As a result, the package works as efficient as other C/Fortran-based quantum chemistry program. PySCF is developed by Qiming Sun. PySCF2.0 is the latest version of the program.
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== See also ==
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Quantum chemistry software
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== References ==
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== External links ==
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PySCF source code
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PySCF HomePage |