MOPAC 5.022mn Home Page
James J. P. Stewart, Lucas J. Fiedler, Peng Zhang, Jingjing Zheng, Ivan Rossi,
Wei-Ping Hu, Gillian C. Lynch,Yi-Ping Liu, Yao-Yuan Chuang, Jingzhi Pu,
Jiabo Li, Christopher J. Cramer, P. L. Fast, and Donald G. Truhlar
Department of Chemistry and Supercomputing Institute,
University of Minnesota, Minneapolis, MN 55455-0431, USA
MOPAC 5.022mn is an enhanced version of MOPAC 5 with the following noteworthy features:
- very portable
- conveniently structured for use in molecular dynamics or parameter optimization
- well documented with installation instructions and a test suite
- includes the following molecular orbital methods (in both restricted and UHF forms):
- MNDO, AM1, PM3
- PDDG/MNDO, PDDG/PM3 (developed by Jorgensen and coworkers)
- RM1 (developed in Recife)
- PM6 (developed by Stewart)
- AM1-D, PM3-D (developed by Hillier and coworkers)
- PMOv1, PMO2, and PMO2a (developed at Minnesota)
- option to add dispersion (in either the form used by Wu and Yang, Grimme, and McNamara and Hillier
or the form used by Tang and Toennies and Misquitta and Stone) to
MNDO, RM1, or PM6 or to change the form of dispersion in AM1 and PM3
- option to use a different beta for each pair of atomic numbers, rather
than the standard procedure by which βAB = (βA + βB)/2
- option to use specific reaction parameters (SRPs)
- option to include p orbitals on hydrogen atoms
- various options to add molecular mechanics damped dispersion, including the D3 and
- includes semianalytic gradients for all of the above methods with an
option to represent the Slater-type orbitals as STO-6G for higher precision.
- includes CM2 (a class IV charge model) as well as Mulliken population analysis
- includes a more general version of configuration interaction than in the original version
of MOPAC 5
- includes the eigenvector following (EF) method for geometry
optimization of minima and transition states (donated by Frank Jensen)
MOPAC 5.022mn description
Licensing and downloading:
MOPAC - version 5.022mn is licensed under the Apache License, Version 2.0.
The manual of MOPAC - version 5.022mn is licensed under CC-BY-4.0.
Publications of results obtained with the MOPAC - version 5.022mn software should cite the program and/or the article describing the program.
No guarantee is made that this software is bug-free or suitable for specific applications, and no liability is accepted for any limitations in the mathematical methods and algorithms used within. No consulting or maintenance services are guaranteed or implied.
The use of the MOPAC - version 5.022mn implies acceptance of the terms of the licenses. The software may be downloaded here.