EQeq Charge Partitioning
This work is based on utilizing the EQeq charge partitioning scheme developed by Wilmer and Snurr.
.cif files must be converted to a P1 CIF file, as the v1_00 script does not handle symmetry.
10/15/12
EQeq_v1_00.cpp does not run if any atom positions are set as 0 (They need to be set as 0.000). This should only be a problem when certain atom sites are on special positions in the unit cell
page revision: 0, last edited: 15 Oct 2012 20:49