MOPAC

MOPAC
Original author(s)James Stewart
Developer(s)Molecular Sciences Software Institute
Initial release1983; 41 years ago (1983)
Stable release
22.1.1 / 29 January 2024; 9 months ago (2024-01-29)
Repositorygithub.com/openmopac/mopac
Written inFortran
Operating systemLinux, MacOS, Microsoft Windows
Available inEnglish
TypeComputational chemistry
LicenseLGPL 3.0
Websiteopenmopac.net
For other uses, see Mopac (disambiguation).

MOPAC is a computational chemistry software package that implements a variety of semi-empirical quantum chemistry methods based on the neglect of diatomic differential overlap (NDDO) approximation and fit primarily for gas-phase thermochemistry.[1] Modern versions of MOPAC support 83 elements of the periodic table (H-La, Lu-Bi as atoms,[2] Ce-Yb as ionic sparkles)[3] and have expanded functionality for solvated molecules,[4] crystalline solids,[5] and proteins.[6]

MOPAC was originally developed in Michael Dewar's research group in the early 1980's and released as public domain software on the Quantum Chemistry Program Exchange in 1983.[7] It became commercial software in 1993, developed and distributed by Fujitsu, and Stewart Computational Chemistry took over commercial development and distribution in 2007. In 2022, it was released as open-source software on GitHub.

  1. ^ Stewart, James J. P. (1990). "MOPAC: A semiempirical molecular orbital program". Journal of Computer-Aided Molecular Design. 4 (1): 1–103. doi:10.1007/BF00128336. PMID 2197373.
  2. ^ Stewart, James J. P. (2007). "Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements". Journal of Molecular Modeling. 13 (12): 1173–1213. doi:10.1007/s00894-007-0233-4. PMC 2039871. PMID 17828561.
  3. ^ Freire, Ricardo O.; Simas, Alfredo M. (2010). "Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)". Journal of Chemical Theory and Computation. 6 (7): 2019–2023. doi:10.1021/ct100192c.
  4. ^ Klamt, A.; Schüürmann, G. (1993). "COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient". Journal of the Chemical Society, Perkin Transactions 2. 1993 (5): 799–805. doi:10.1039/P29930000799.
  5. ^ Stewart, James J. P. (2000). "A practical method for modeling solids using semiempirical methods". Journal of Molecular Structure. 556 (1–3): 59–67. doi:10.1016/S0022-2860(00)00651-7.
  6. ^ Stewart, James J. P. (1996). "Application of localized molecular orbitals to the solution of semiempirical self-consistent field equations". International Journal of Quantum Chemistry. 58 (2): 133–146. doi:10.1002/(SICI)1097-461X(1996)58:2<133::AID-QUA2>3.0.CO;2-Z.
  7. ^ Stewart, J. J. P. (1983). "MOPAC: A General Molecular Orbital Package". QCPE. 3: 455.