MOPAC

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation. It is available from OpenMOPAC. The documentation for MOPAC is also available on that site.

MOPAC is included with the ADF distribution. However, it needs to be enabled in your license file. If it is not enabled, please contact SCM to get more information. Note that MOPAC is free for academic users. The MOPAC that is included with the ADF distribution is just the standard MOPAC from OpenMOPAC, and is updated frequently.

If you wish to use a MOPAC version different from the one included with the ADF distribution, you can do this by setting the SCM_MOPAC environment variable, either in your shell startup script or via the SCM → Preferences command:

• do not set SCM_MOPAC when you want to run the MOPAC included with the ADF pacakage, in most situations this is the easiest solution
• set SCM_MOPAC to the complete path to the Mopac executable
• set SCM_MOPAC it to some command if want to run MOPAC on a different machine, the command must pass the arguments and standard input, and should start the mopac.scm script on the other machine (located in $ADFHOME/bin)

  For example: to run the MOPAC included with the ADF distribution on the machine called mopac.domain.com, use the command

   export SCM_MOPAC="ssh mopac.domain.com adfhome/bin/mopac.scm"