Python-based Simulations of Chemistry Framework (PySCF) is an
ab initio computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of m ...
program natively implemented in
Python
Python may refer to:
Snakes
* Pythonidae, a family of nonvenomous snakes found in Africa, Asia, and Australia
** ''Python'' (genus), a genus of Pythonidae found in Africa and Asia
* Python (mythology), a mythical serpent
Computing
* Python (pro ...
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
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functional theory are not adequate (e.g., for mole ...
,
coupled cluster
Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in ...
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.
See also
*
Quantum chemistry software
References
External links
PySCF source codePySCF HomePage
Computational chemistry software
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