Script for creating an NCI surface as a JVXL compressed file from a (Gaussian) cube of total electron density

2013-10-02T11:14:50Z (GMT) by Henry S. Rzepa
<p>A Script to generate a  NCI surface from a Gaussian  Cube file, and to write the result as two files, a  .xyz coordinate file and a  .jvxl isosurface file.</p> <p>See  E. R. Johnson, S. Keinan, P. Mori-Sánchez, J. Contreras-García, A. J. Cohen and W.  Yang, J. Am. Chem. Soc., 2010, 132, 6498–6506. doi: <a href="http://doi.org/10.1021/ja100936w">10.1021/ja100936w</a>  for details of the  theoretical procedure.</p> <p>The NCI procedure was implemented in Jmol by Bob Hanson.</p>