{"library":"pyscf","type":"library","category":null,"description":"PySCF is an open-source, Python-based framework for *ab initio* quantum chemistry simulations. It offers a comprehensive suite of electronic structure methods, including Hartree-Fock, Density Functional Theory (DFT), MP2, Coupled Cluster, and various multi-reference methods, for both molecular and periodic systems. The library is actively developed, with version 2.12.1 being the current stable release, and minor versions released roughly every 3-4 months, indicating a robust and ongoing development cycle.","language":"python","status":"active","version":"2.12.1","tags":["chemistry","quantum chemistry","computational chemistry","materials science","simulation","physics","electronic structure"],"install":[{"cmd":"pip install pyscf","imports":["from pyscf import gto","from pyscf import scf","from pyscf import cc","mol = gto.M(atom='O 0 0 0; H 0 1 0; H 0 0 1', basis='ccpvdz')"]},{"cmd":"pip install pyscf[all]","imports":[]}],"homepage":"http://www.pyscf.org","github":"https://github.com/pyscf/pyscf","docs":"http://www.pyscf.org","changelog":null,"pypi":"https://pypi.org/project/pyscf/","npm":null,"openapi_spec":null,"status_page":null,"smithery":null,"compatibility":{"summary":{"python_range":"3.10–3.9","success_rate":25,"avg_install_s":12.5,"avg_import_s":1.52,"wheel_type":"wheel"},"url":"https://checklist.day/v1/registry/pyscf/compatibility"},"provenance":{"verified_status":"passing","verified_at":"Sun Jun 28","last_verified":"Sun Jun 28","next_check":"Tue Jul 28","install_tag":null}}