MOPAC is a popular
computer program
A computer program is a sequence or set of instructions in a programming language for a computer to execute. Computer programs are one component of software, which also includes documentation and other intangible components.
A computer program ...
used in
computational chemistry. It is designed to implement
semi-empirical
Empirical evidence for a proposition is evidence, i.e. what supports or counters this proposition, that is constituted by or accessible to sense experience or experimental procedure. Empirical evidence is of central importance to the sciences an ...
quantum chemistry algorithms, and it runs on Windows, Mac, and Linux.
MOPAC2016 is the current version. MOPAC2016 is able to perform calculations on small molecules and enzymes using PM7, PM6, PM3, AM1, MNDO, and RM1. The Sparkle model (for lanthanide chemistry) is also available. Academic users can use this program for free, whereas government and commercial users must purchase the software.
MOPAC was largely written by Michael J. S. Dewar, Michael Dewar's research group at the University of Texas at Austin. Its name is derived from ''Molecular Orbital PACkage'', and it is also a pun on the Mopac Expressway that runs around Austin.
MOPAC2007 included the new Sparkle/AM1, Sparkle/PM3, RM1 and PM6 models, with an increased emphasis on solid state capabilities. However, it does not have yet MINDO/3, PM5, analytical derivatives, the Tomasi solvation model and intersystem crossing. MOPAC2007 was followed by the release of MOPAC2009 in 2008 which presents many improved features
The latest versions are no longer public domain software as were the earlier versions such as MOPAC6 and MOPAC7. However, there are recent efforts to keep MOPAC7 working as open source software. An open source version of MOPAC7 for Linux is also available.
MOPAC7 Open Source Version
/ref> The author of MOPAC, James Stewart, released in 2006 a public domain version of MOPAC7 entirely written in Fortran 90 called MOPAC7.1.
See also
*Semi-empirical quantum chemistry methods
*AMPAC
*Quantum chemistry computer programs
References
External links
MOPAC 2016 sales and support information
MOPAC 2002 Manual
* Source code and compiler, compiled executable, binaries at the Computational Chemistry List repository:
** Source code (in FORTRAN):
*
MOPAC 6
**
MOPAC 7
** Compiled binaries:
**
MOPAC 6
for MS-DOS/Microsoft Windows, Windows;
**
MOPAC 6
for Windows 95/Windows NT, NT;
*** MOPAC 6 with GUI
Winmostar
**
MOPAC 7
for MS-DOS/Windows
**
MOPAC 7
for Linux
**
MOPAC 2009
for Linux Microsoft Windows, Windows and macOS, Mac
MOPAC-5.022mn (MOPAC at the University of Minnesota)
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Computational chemistry software
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