How To Integrate Charge Densities

DX file format description

  1. according to DX documentation, regular array objects are always rank 1
  2. 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.

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