1220687 - Script for creating an NCI surface as a JVXL compressed file from a (Gaussian) cube of total electron density.zip (2.94 MB)
Script for creating an NCI surface as a JVXL compressed file from a (Gaussian) cube of total electron density
Version 2 2013-10-02, 11:14
Version 1 2013-10-01, 14:48
dataset
posted on 2013-10-02, 11:14 authored by Henry S. RzepaHenry S. RzepaA 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.
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: 10.1021/ja100936w for details of the theoretical procedure.
The NCI procedure was implemented in Jmol by Bob Hanson.
