Developed by Zhe Wang, Hiroshima University.
Homepage https://www.wangzhe95.net
ICSSgen3D can help you creating input files for 3D-ICSS calculation.
First release of ICSSgen3D, please enjoy!
For more details information, please refer to the user manual.
- Run ICSSgen3D. Python 3.9 IDE is needed.
- Prepare an original input file. An example of input file is shown below. You could find this input file in the example folder.
%nprocshared=6
%mem=10GB
%chk=methylazulene.chk
#p nmr=giao rb3lyp/6-31g(d)
optimized_1-methylazulene
0 1
C -2.68122300 -0.69593600 0.00002600
...
- Specify the original input file path, you can darg the input file to the command window. Then, press ENTER key.
Please specify the original input file path:
(e.g.: /ICSSgen3D/example/methylazulene.gjf)
(User input) /Users/tetsu/Desktop/methylazulene.gjf
- Next, you need to specify the size of calculation space. Please specify the range of X, Y, Z axis one by one.
Please specify the range of X axis (in angstrom, e.g., -10 10):
(User input) -7.5 7.5
Please specify the range of Y axis (in angstrom, e.g., -8 8):
(User input) -6.5 6.5
Please specify the range of Z axis (in angstrom, e.g., -8 8):
(User input)-6 6
3D-ICSS map in [X: -7.5 to 7.5, Y: -6.5 to 6.5, Z: -6.0 to 6.0].
- Specify the grid quailty of 3D-ICSS calculation. The default value is 0.25, you can press ENTER key to use the default value.
Please specify the grid quality:
(press Enter to use default value 0.25)
(User input) (ENTER)
ICSSgen3D will use grid quality of 0.25.
-
Several input files named as xxx_3DICSS_00xx.gjf would be generated to the same dictionary with the original input file. Please submit this input files to Gaussian calculation. Tips: You can use RunGJF for submitting automatically.
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ICSScub3D is a Python program which can extract the shielding tensor and save them as .cub file for visualization.