MOPAC 5.022mn abs

MOPAC-version 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 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)
MNDO-D, RM1-D, and PM6-D (using Hillier's dispersion for other semiempirical methods)
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)