REPEAT

Electrostatic potential fitted partial atomic charges from periodic DFT calculations.  For more details see our original paper:  Campañá, C.; Mussard, B.; Woo, T.K.”Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional” Journal of Chemical Theory and Computation, 2009, 5, 2866-2878.

The REPEAT Code can be downloaded here: Repeat.tar.gz

A statically linked openMP  binary for x86 Linux is also available: repeat.x.gz  This executable has only been tested on a handful of systems so no guarantee it will run on your system.  You can modify the $OMP_NUM_THREADS environment variable to change the number of cores it uses at run time.

The Lab’s Github Repository

Newer projects are available at the Lab’s Github page.