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What MOPAC is |
MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry
program based on Dewar and Thiel's NDDO approximation. Most users use
MOPAC with a Graphical User
Interface. |
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| MOPAC2016 | MOPAC2016 is
MOPAC2012 with improved handling of biomolecules. If a bug is detected, please
send a message along with an example
illustrating the bug. To download MOPAC, go to
download. Instructions for use with Chem3D. |
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| PM7 | PM7 is a modified form of PM6. A few errors
in NDDO theory that affect large systems have been removed. All atomic
and diatomic parameters were re-optimized. Average errors in organic
compounds have been reduced by ~10%, and errors in large organics and
solids
have been significantly reduced, see
PM7
and PM6-D3H4 Accuracy and JSmol
representations of
Molecules,
Solids, and
Animations. |
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| Recent publications | Abstracts of recent articles,
and links to files that were used for generating the results, can be
viewed. |
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References and Citations |
MOPAC2016 MOPAC2009, PM6, PM7 | |
| Instructions and Manual | A manual
is available for MOPAC2016. Please try finding answers to questions there
before sending an E-mail message requesting help. For individual topics of
interest, see Discussion Topics. |
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| Maintenance record | MOPAC2016 is under constant
maintenance. If your copy of MOPAC2016
does not work correctly, check the maintenance record to see if there is a
more up-to-date version. |
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|
PM6 |
PM6 is a re-parameterization of the NDDO method. Three modifications to the approximations
were made,
these mainly affect the way the core-core interaction was defined.
Parameters were optimized for most elements, the exceptions being 12 of the
lanthanides and all of the actinides. The lanthanides can be
represented by sparkles. For details, see the on-line
PM6 journal article, and its
supplementary material. |
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| Downloads |
Downloads of source and
binaries for the various older versions of MOPAC are available, as well as
utility programs such as BZ and MAKPOL. | |
| History | MOPAC was started in 1981, and has been under
continuous development since then. |
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| Older MOPAC Programs | MOPAC2012 is
MOPAC2009 plus PM7 and PM7-TS. MOPAC2009 is MOPAC2007 plus the MOZYME function. MOZYME is a linear-scaling SCF method that allows systems of up to 15,000 atoms to be modeled. MOPAC2007 was an improved version of MOPAC 7.1. In addition to the methods in MOPAC 7.1, it also included RM1 and PM6. MOPAC 7.1 is a FORTRAN 90 version of MOPAC 7. It supports the methods: MNDO, AM1, and PM3, as well as Sparkle/AM1 for the lanthanides. All published NDDO parameter sets were supported. It is fully in the public domain. (Download source) |
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| Availability | Windows, Linux, CentOS-6,
CentOS-7, and Mac versions are supported. |
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| Cooperative Development | The purpose of this site is to encourage
cooperative development. There is a
default mechanism for contributing
improvements. |