Python-based Simulations of Chemistry Framework (PySCF) is an

ab initio ( ) is a Latin term meaning "from the beginning" and is derived from the Latin ("from") + , ablative singular of ("beginning"). Etymology , from Latin, literally "from the beginning", from ablative case of "entrance", "beginning", related t ...

computational chemistry Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of mol ...

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 (prog ...

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 MP2 or MP-2 may refer to: Aviation * The second terminal of Marseille Provence Airport * Chyetverikov ARK-3 flying-boat Firearms * German Army designation for the Uzi * MP-2 machine pistol Science * MP 2, an abbreviation for a zone during t ...

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 (or nuclear structure) (principally the ground state) of many-body ...

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 ...

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.

References

External links

PySCF source code

PySCF HomePage
Computational chemistry software {{chem-software-stub

See also

References

External links