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MOPAC

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This is an old revision of this page, as edited by Tortoise 74 (talk | contribs) at 14:27, 13 December 2023 (MOPAC2016 was opened sourced in 2022). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

For other uses, see Mopac (disambiguation).

MOPAC is a popular computer program used in computational chemistry. It is designed to implement semi-empirical quantum chemistry algorithms, and it runs on Windows, Mac, and Linux.[1]

MOPAC2016 is the current version. MOPAC2016 is able to perform calculations on small molecules and enzymes using PM7, PM6, PM3, AM1, MNDO, and RM1. The Sparkle model (for lanthanide chemistry)[2] is also available. Academic users can use this program for free, whereas government and commercial users must purchase the software.[3]

MOPAC was largely written by Michael Dewar's research group at the University of Texas at Austin.[4] Its name is derived from Molecular Orbital PACkage, and it is also a pun on the Mopac Expressway that runs around Austin.[5]

MOPAC2007 included the new Sparkle/AM1, Sparkle/PM3, RM1 and PM6 models, with an increased emphasis on solid state capabilities. However, it does not have yet MINDO/3, PM5, analytical derivatives, the Tomasi solvation model and intersystem crossing. MOPAC2007 was followed by the release of MOPAC2009 in 2008 which presents many improved features [6]

Later versions were no longer public domain software as were the earlier versions such as MOPAC6 and MOPAC7. However, there were efforts to keep MOPAC7 working as open source software. An open source version of MOPAC7 for Linux is also available.[7] The author of MOPAC, James Stewart, released in 2006 a public domain version of MOPAC7 entirely written in Fortran 90 called MOPAC7.1.

In 2022 MOPAC2016 was released as openMopac[8] and opened sourced under the LGPL license.

See also

References

  1. ^ "MOPAC". Stewart Computational Chemistry.
  2. ^ "Lanthanide Complexes Computational Chemistry". Archived from the original on 2018-10-14. Retrieved 2006-12-08.
  3. ^ "MOPAC2012 Brochure" (PDF). Stewart Computational Chemistry.
  4. ^ Computational Chemistry, David Young, Wiley-Interscience, 2001. Appendix A. A.3.2 pg 342, MOPAC
  5. ^ J. J. P. Stewart. "General Description of MOPAC". Stewart Computational Chemistry.
  6. ^ "MOPAC2016 - Maintenance record".
  7. ^ MOPAC7 Open Source Version
  8. ^ "MOPAC released as open source".
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