MOPAC

Description

MOPAC (Molecular Orbital PACkage) is a semiempirical quantum chemistry program based on Dewar and Thiel's NDDO approximation.

License

It is required to consent to non-commercial use of the software.

Usage

Upcoming modulesystem change alert!

Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.

You can test the new version now by adding a line

source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules

to your script before loading a module. Then, you can list all versions of mopac and load default version of mopac as

module avail mopac/ # list available modules
module load mopac   # load (default) module

If you wish to keep up to the current system, it is still possible. Simply list all modules by

module avail mopac

and choose explicit version you want to use.

Documentation

On-line documentation is available.

Homepage

URL: http://openmopac.net/
page for academic users: http://openmopac.net/index.html