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| title | chunk | source | category | tags | date_saved | instance |
|---|---|---|---|---|---|---|
| PySCF | 1/1 | https://en.wikipedia.org/wiki/PySCF | reference | science, encyclopedia | 2026-05-05T12:17:14.409485+00:00 | kb-cron |
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.
== See also == Quantum chemistry software
== References ==
== External links == PySCF source code PySCF HomePage