Script for creating an NCI surface as a JVXL compressed file from a (Gaussian) cube of total electron density
收藏Figshare2013-10-02 更新2026-04-29 收录
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https://figshare.com/articles/dataset/Generating_an_NCI_surface_using_Jmol/811862
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资源简介：
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. 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.
创建时间：
2013-10-02
