Developed by Zhe Wang, Hiroshima University.
Homepage https://www.wangzhe95.net
ICSScub3D is the 3D version of ICSScsv. It can extract magnetic sheilding tensors from output files can export them into a .cube file.
First release of ICSScub3D, please enjoy!
More detail information, please check the user manual.
- ICSSgen3D is a useful tools for generating the input files of 3D-ICSS calculations.
- Run ICSScub3D.
- Specify the path to output files. If you input .../path/azulene_3DICSS_, the output files .../path/azulene_3DICSS_0001.log, .../path/azulene_3DICSS_0002.log, .../path/azulene_3DICSS_0003.log, ... will be loaded to ICSScub3D.
Please specify the Gaussian output file path of NMR task:
Assume that you input "/path/ben_", then /path/ben_0001.log, /path/ben_0002.log /path/ben_0003.log, ... will be loaded.
(e.g.: /ICSScub3D/example/methylazulene_3DICSS_)
/Users/tetsu/Desktop/example/methylazulene_3DICSS_
It may take some time to load the files.
- Choose the component of ICSS plot. User can choose from isotropic, anisotropic, and 9 XYZ components of magnetic shielding tensors from the menu.
- The .cub file would be generated in the same folder as the output files.
- Now, you can visualize the .cub using GaussView, VMD, ChimeraX, etc.