How To Integrate Charge Densities
- according to DX documentation, regular array objects are always rank 1
- the last index varies fastest when reading in list
The DX file coordinates are in Bohr radii (1 ao = 0.529177 Angstroms)
AN says radius of a lone pair is 1.5 A. This is equal to 2.83459 a0. However, this will overlap the center of the Te atom as well, so another method is needed.
Note: it is necessary to restart DX in order to read in new ELF/RHO datafiles. Otherwise the isocontour plotting doesn't get updated. KC & JS found this out the hard way.
page revision: 4, last edited: 23 Jan 2010 19:55
