“PySCF”的意思、由来-开放百科全书

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PySCF

释义

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{{refimprove|date=August 2017}}PySCF is an ab initio computational chemistry program natively implemented in Python program language.^[2] 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.^[2] 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 Dr. Qiming Sun.^[2]

References

1. ^¹²³{{cite web | url=https://sunqm.github.io/pyscf/ | title=Welcome to PySCF documentation! — PySCF 1.3 alpha documentation | author=Qiming Sun | accessdate=2017-08-12}}

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External links

[https://www.github.com/sunqm/pyscf PySCF source code]
PySCF documents

1 : Computational chemistry software

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