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PySCF is an ab initio computational chemistry program natively implemented in Python program language. [1]

6 relations: Ab initio quantum chemistry methods, Computational chemistry, Density functional theory, Hartree–Fock method, List of quantum chemistry and solid-state physics software, Python (programming language).

Ab initio quantum chemistry methods

Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry.

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Computational chemistry

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems.

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Density functional theory

Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.

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Hartree–Fock method

In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state.

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List of quantum chemistry and solid-state physics software

Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.

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Python (programming language)

Python is an interpreted high-level programming language for general-purpose programming.

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References

[1] https://en.wikipedia.org/wiki/PySCF

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