The development of MOPAC began in 1981 within the Dewar group at the University of Texas at Austin. Prof. Michael Dewar and his group had been developing semiempirical models since the late 1960's, and this activity had produced a substantial amount of internal software as well as two programs, MINDO/3 and MNDO, released through the Quantum Chemistry Program Exchange (QCPE). The main developer of MOPAC, James (Jimmy) J. P. Stewart, was visting the Dewar group on sabbatical leave from the University of Strathclyde and took on the task of refactoring and consolidating this collection of software into a more cohesive and user-friendly program with a unified system of input and output files that was released as QCPE Program #455 in 1983.
The overwhelming majority of development and maintenance of MOPAC from 1981-2021 has been performed by Jimmy Stewart. The longstanding policy of MOPAC has been to make its source code freely available to interested developers and to accept the donation of new features, provided either in a modified version of MOPAC or a self-contained reference program to be integrated into MOPAC. One of the stipulations of these donations was the prior academic publication of the new feature, and the historic contributions listed below include a DOI link to the relevant publications in these cases.
As MOPAC has an old codebase, attribution will inevitably be imperfect and have error bars. This contributor list is an attempt at being maximally inclusive, and requests for corrections are welcome. From a minimally inclusive perspective, Jimmy Stewart was the pre-open-source copyright owner of MOPAC (donations to the code were made through a copyright transfer agreement), wrote the majority of the code, and has borne all responsibility for maintenance, support, and promoting the interests of MOPAC. Between this minimum and maximum, an earnest attempt at a formal author list is contained in CITATION.cff, which signifies major contributions that persistent in the present MOPAC codebase that are not part of some other original work of which MOPAC is a derivative work.
The 1975 methodology paper [DOI:10.1021/ja00839a001] was authored by Richard C. Bingham, Michael J. S. Dewar, and Donald H. Lo. The MINDO/3 program [QCPE Program #279 (1975)] authors according to the QCPE listing were M. J. S. Dewar, H. Metiu, P. J. Student, A. Brown, R. C. Bingham, D. H. Lo, C. A. Ramsden, H. Kollmar, P. Werner, and P. K. Bischof.
The 1977 methodology paper [DOI:10.1021/ja00457a004] was authored by Michael J. S. Dewar and Walter Thiel. The MNDO program [QCPE Program #428 (1981)] authors according to the QCPE listing were W. Thiel, P. Weiner, J. Stewart, and M. J. S. Dewar.
NOTE: As with much of the software previously distributed through the QCPE, the original MINDO/3 and MNDO programs are no longer distributed and are likely to be permanently lost. If anyone has a copy of either of these programs, then please consider sharing them on GitHub for the purpose of historical preservation and better understanding of the origins of MOPAC.
- Andrew Komornicki
- adapted the POWSQ geometry optimizer [DOI:10.1021/ja00763a011] to the MINDO/3 program after its QPCE release [DOI:10.1021/ja00444a012] but before the development of MOPAC itself
- Santiago Olivella
- semiempirical energy partitioning (ENPART subroutine) [DOI:10.1002/jhet.5570180625]
- Peter Pulay
- design & optimization of pseudodiagonalization [DOI:10.1002/jcc.540030214]
- Harry King & R. Nicholas Camp
- original implementation of the Camp-King SCF converger [DOI:10.1063/1.441834]
- John McKelvey
- adaptation of the Camp-King converger for MOPAC & improved output formatting
- Roger Sargent, Dimitris Agrafiotis, & Henry Rzepa
- implementation of the Broyden-Fletcher-Goldfarb-Shanno (BFGS) optimizer.
- Larry Davis & Larry Burggraf
- design of the dynamic reaction coordinate (DRC) & intrinsic reaction coordinate (IRC) features [DOI:10.1002/jcc.540080808]
- Frank Jensen
- efficiency improvements to the Eigenvector-Following (EF) method [DOI:10.1063/1.469144]
- Juan Carlos Paniagua
- improvements to the orbital localization procedure [DOI:10.1002/qua.560260307]
- Jorge Medrano
- expanded bonding analysis [DOI:10.1002/jcc.540060205]
- Tsuneo Hirano
- revision of energy partitioning & thermodynamic corrections
- James Friedheim
- testing & bug hunting
- Eamonn Healy
- testing & feature validation
- James Ritchie
- bug fixes (SCF restarting)
- Masamoto Togashi, Jerzy Rudzinski, Zdenek Slanina, & Eiji Osawa
- bug fixes (vibrational analysis)
- Michael Frisch
- bug fixes (density matrix)
- Patrick Redington
- bug fixes (heavy atom matrix elements)
- Ernest Davidson
- improvements to the 2-electron matrix elements
- Daniel Liotard
- partial analytical derivatives of the density matrix & 2-electron matrix elements [DOI:10.1016/0166-1280(90)85012-C <https://doi.org/10.1016/0166-1280(90)85012-C>]
- Yukio Yamaguchi
- partial support for analytical derivatives [DOI:10.1016/0097-8485(78)80005-9]
- George Purvis III
- expanded STO-6G orbital implementation up to principal quantum number 6 for use in analytical derivatives
- Henry Kurtz
- implementation of polarizability and hyperpolarizability [DOI:10.1002/jcc.540110110]
- Prakashan Korambath
- frequency dependence of hyperpolarizability [DOI:10.1021/bk-1996-0628.ch007]
- David Danovich
- implementation of point-group symmetry & Green's function corrections to ionization potentials [DOI:10.1039/P29930000321]
- Michael Coolidge
- use of symmetry to accelerate vibrational analysis [DOI:10.1002/jcc.540120807]
- Andreas Klamt
- implementation of the COSMO solvation model [DOI:10.1039/P29930000799]
- Anna Stewart
- copyediting of MOPAC documentation
- Victor Danilov
- edited the MOPAC7 manual & identified bugs in the MECI feature
- John Simmie
- conversion of the MOPAC7 manual to LaTeX
- Walter Thiel & Alexander Voityuk
- reference implementation of semiempirical models with d orbitals [DOI:10.1007/BF01134863]
- Kenneth Merz, Jr.
- implementation of atomic charge model for electrostatic potentials (ESP) [DOI:10.1002/jcc.540110404]
- Bingze Wang
- implementation of parametric electrostatic potentials (PMEP) [DOI:10.1002/jcc.540150210]
- Stephan Grimme
- reference implementation of the D3 dispersion model [DOI:10.1063/1.3382344]
- Jan Rezac
- expanded implementation of classical energy corrections (hydrogen bonding, halogen bonding, dispersion) [DOI:10.1021/ct200751e]
- Gerd Rocha
- expanded BLAS/LAPACK support, Intel MKL for multi-threading, & cuBLAS/MAGMA for GPU acceleration [DOI:10.1021/ct3004645]
- Rebecca Gieseking
- implementation of the INDO/S spectroscopy model [DOI:10.1002/jcc.26455]
- Jonathan Moussa
- open-source transition: reorganization & clean-up of the codebase, portability testing & debugging, minor performance tuning, transition to CMake-based build system, automation of continuous integration & deployment
One of the major benefits of modern open-source software development is that contributions are passively recorded by git version control. As such, refer to the commit records for a complete list of contributions. Major new feature contributions will continue to be added to this list over time.