PySCF
 | This article needs additional citations for verification. (August 2017) |
Python-based Simulations of Chemistry Framework (PySCF) is an ab initio computational chemistry program natively implemented in Python program language.[1][2] 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.[2] 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.[2] PySCF2.0 is the latest version of the program.[3]
See also
References
- ^ Pirhadi, Somayeh; Sunseri, Jocelyn; Koes, David Ryan (2016). "Open source molecular modeling". Journal of Molecular Graphics and Modelling. 69: 127–143. doi:10.1016/j.jmgm.2016.07.008. ISSN 1093-3263. PMC 5037051. PMID 27631126.
- ^ a b c Qiming Sun. "Welcome to PySCF documentation! — PySCF 1.3 alpha documentation". Retrieved 2017-08-12.
- ^ Sun, Q.; et al. (2020). "Recent developments in the PySCF program package". J. Chem. Phys. 153 (2): 024109. arXiv:2002.12531. doi:10.1063/5.0006074. PMID 32668948. S2CID 211572993.
External links
 | This article about chemistry software is a stub. You can help Wikipedia by adding missing information. |
Content Disclaimer
Informasi ini disarikan dari Wikipedia dan disajikan kembali untuk tujuan edukasi. Konten tersedia di bawah lisensi CC BY-SA 3.0. Kami tidak bertanggung jawab atas ketidakakuratan data yang bersumber dari kontribusi publik tersebut.
- The information displayed on this website is sourced in part or in whole from Wikipedia and has been adapted for the purpose of restating it. We strive to provide accurate and relevant information, however:
- There is no guarantee of absolute accuracy. Wikipedia is an open, collaborative project that can be edited by anyone, so information is subject to change.
- It is not intended to constitute professional advice. The content displayed is for informational and educational purposes only. For important decisions (e.g., medical, legal, or financial), please consult a professional.
- Content copyright. Wikipedia is licensed under the Creative Commons Attribution-ShareAlike License (CC BY-SA). This means that content may be reused with appropriate attribution and shared under a similar license.
- Responsible use. Any risk arising from the use of information from this website is entirely the responsibility of the user.