+1 credit
| Version | Summary | Created by | Modification | Content Size | Created at | Operation |
|---|---|---|---|---|---|---|
| 1 | Sirius Huang | -- | 1293 | 2022-10-24 01:35:21 |
Video Upload Options
PQS is a general purpose quantum chemistry program. Its roots go back to the first ab initio gradient program developed in Professor Peter Pulay's group but now it is developed and distributed commercially by Parallel Quantum Solutions. There is a reduction in cost for academic users and a site license. Its strong points are geometry optimization, NMR chemical shift calculations, and large MP2 calculations, and high parallel efficiency on computing clusters. It includes many other capabilities including Density functional theory, the semiempirical methods, MINDO/3, MNDO, AM1 and PM3, Molecular mechanics using the SYBYL 5.0 Force Field, the quantum mechanics/molecular mechanics mixed method using the ONIOM method, natural bond orbital (NBO) analysis and COSMO solvation models. Recently, a highly efficient parallel CCSD(T) code for closed shell systems has been developed. This code includes many other post Hartree–Fock methods: MP2, MP3, MP4, CISD, CEPA, QCISD and so on.
References
- Baker, Jon; Wolinski, Krzysztof; Malagoli, Massimo; Kinghorn, Don; Wolinski, Pawel; Magyarfalvi, Gábor; Saebo, Svein; Janowski, Tomasz et al. (2008). "Quantum chemistry in parallel with PQS". Journal of Computational Chemistry 30 (2): 317–335. doi:10.1002/jcc.21052. PMID 18615419. https://dx.doi.org/10.1002%2Fjcc.21052
- "PQS ab initio v. 4.0". Turnkey Computational Chemistry. http://www.pqs-chem.com/capabilities.php.
- "PQS Ab Initio Program Package". Parallel Quantum Solution. http://www.pqs-chem.com/downloads/PQS-man-v3.3.pdf.
- Leszczynski, Jerzy; Kaczmarek-Kędziera, Anna; G. Papadopoulos, Manthos; Reis, Heribert; J. Sadlej, Andrzej; K. Shukla, Manoj (2012-01-13). Handbook of Computational Chemistry (2012 ed.). Springer. ISBN 9789400707115. https://books.google.com/books?id=30VIVBtE_bYC&q=Parallel+Quantum+Solutions&pg=PT767.
