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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. |
| MOPAC2007 | MOPAC2007 is an improved version of MOPAC 7.1.
In addition to the methods in MOPAC 7.1, it also includes
RM1 and PM6. There is increased
emphasis on solid-state capabilities. Although the beta test is now
finished, help in debugging is always appreciated. If a bug is detected, please
send a message by E-mail, along with an example
illustrating the bug. To avoid buggy executables spreading, the executable
are normally limited to one year. Before that date, a new executable will
be provided. If you qualify for Academic not-for-profit use and already have a password
for MOPAC 2007, go straight to
download, otherwise
request a password and
download. Commercial users in Japan, please contact Ryoka Systems (see Resellers) |
|
References and Citations |
MOPAC2007, PM6 |
| Instructions and Manual | A new manual is being written for MOPAC2007. Please try finding answers to questions there before sending an E-mail message requesting help. |
| Maintenance record | MOPAC2007 is under constant maintenance. If your copy of MOPAC2007 does not work correctly, check the maintenance record to see if there is a more up-to-date version. |
|
PM6 |
PM6 is the latest parameterization of the NDDO method. Three modifications to the approximations have been made, these mainly affect the way the core-core interaction is defined. Parameters have been optimized for most elements, the exceptions being 12 of the lanthanides and all of the actinides. For details, see the on-line PM6 journal article, and its supplementary material. |
| Downloads |
Downloads of source and binaries for the various older versions of MOPAC are available. |
| History | MOPAC was started in 1981, and has been under continuous development since then. |
| MOPAC 7.1 | 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 are supported. It is fully in the public domain. (Download source) |
| Availability | Both Windows and Linux versions are supported. |
| Missing Functions | The following functions in MOPAC2002 are not present in MOPAC2007: MINDO/3, PM5, analytical derivatives, the Tomasi solvation model, intersystem crossing. |
| Cooperative Development | The purpose of this site is to encourage cooperative development. There is a default mechanism for contributing improvements. |
| Acknowledgment | This work was funded by the National Institute of General Medical Sciences (NIGMS), Grant No. 2 R44 GM067327-02 |
| Contacts | James Stewart, 15210 Paddington Circle,
Colorado Springs, CO 80921 E-mail : MrMOPAC@OpenMOPAC.net SKYPE: Jimmy.Stewart2 (between 1500 and 2200 GMT) |