Q-Chem

Developer(s)Q-Chem Inc., Q-Chem developer community
Stable release
6.1.1 / 6 December 2023; 11 months ago (2023-12-06)
Written inFortran, C, C++
Operating systemLinux, FreeBSD, Unix and like operating systems, Microsoft Windows, Mac OS X
TypeAb initio quantum chemistry, Density functional theory, QM/MM, AIMD, Computational chemistry
LicenseCommercial, academic
Websitewww.q-chem.com

Q-Chem is a general-purpose electronic structure package[1][2][3][4] featuring a variety of established and new methods implemented using innovative algorithms that enable fast calculations of large systems on various computer architectures, from laptops and regular lab workstations to midsize clusters, HPCC, and cloud computing using density functional and wave-function based approaches. It offers an integrated graphical interface and input generator; a large selection of functionals and correlation methods, including methods for electronically excited states and open-shell systems; solvation models; and wave-function analysis tools. In addition to serving the computational chemistry[5] community, Q-Chem also provides a versatile code development platform.

  1. ^ Kong, Jing; White, Christopher A.; Krylov, Anna I.; Sherrill, David; Adamson, Ross D.; Furlani, Thomas R.; Lee, Michael S.; Lee, Aaron M.; Gwaltney, Steven R. (2000). "Q-Chem 2.0: a high-performance ab initio electronic structure program package". Journal of Computational Chemistry. 21 (16): 1532. CiteSeerX 10.1.1.318.9340. doi:10.1002/1096-987X(200012)21:16<1532::AID-JCC10>3.0.CO;2-W. S2CID 62253160.
  2. ^ Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; Distasio Jr, R. A.; Lochan, R. C.; Wang, T.; Beran, G. J.; Besley, N. A.; Herbert, J. M.; Lin, C. Y.; Van Voorhis, T.; Chien, S. H.; Sodt, A.; Steele, R. P.; Rassolov, V. A.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.; Austin, B.; Baker, J.; Byrd, E. F.; Dachsel, H.; et al. (2006). "Advances in methods and algorithms in a modern quantum chemistry program package". Physical Chemistry Chemical Physics. 8 (27): 3172–3191. Bibcode:2006PCCP....8.3172S. doi:10.1039/b517914a. PMID 16902710.
  3. ^ Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Wormit, Michael; Kussmann, Joerg; Lange, Adrian W.; Behn, Andrew; Deng, Jia; Feng, Xintian; Ghosh, Debashree (2015-01-17). "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package". Molecular Physics. 113 (2): 184–215. Bibcode:2015MolPh.113..184S. doi:10.1080/00268976.2014.952696. ISSN 0026-8976. S2CID 4252077.
  4. ^ Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian; Lee, Joonho; Mao, Yuezhi; Mardirossian, Narbe; Pokhilko, Pavel; White, Alec F.; Coons, Marc P.; Dempwolff, Adrian L.; Gan, Zhengting (2021-08-23). "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package". The Journal of Chemical Physics. 155 (8): 084801. Bibcode:2021JChPh.155h4801E. doi:10.1063/5.0055522. ISSN 0021-9606. PMC 9984241. PMID 34470363.
  5. ^ Young, David C. (2001). "Appendix A. A.2.7 Q-Chem". Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems. Wiley-Interscience. p. 339. doi:10.1002/0471220655. ISBN 978-0-471-33368-5.