MOPAC 5.022mn Home Page

MOPAC 5.022mn

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 β_AB = (β_A + β_B)/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 Misquitta-Stone formulas

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

revision history

abstract

manual

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 from zenodo at doi.org/10.5281/zenodo.8153079.

Links to other pages of interest:

Don Truhlar's Home Page

Density Functionals from the Truhlar Group

Source Code of CF22D

Computational Chemistry at the University of Minnesota

Minnesota Supercomputing Institute

Department of Chemistry at the University of Minnesota

This document last modified on July 22, 2023
Updated by: Software Manager