zako 发表于 2020-2-19 19:17
Thank you very much Professor Tian Lu, but is there a possibility to make the process automatic beca ...

If you use column mode of e.g. Ultraedit or notepad++ to edit the gjf, such manipulation only takes several seconds for a system. So I don't  think it is necessary to develope a new function to automate this procedure.

Using VMD is always a better choice. It is not only free-of-charge but also much more flexible and much more powerful than GaussView.

zako 发表于 2020-2-20 06:15
I tested an example of formaldehyde molecule, and the result is not good.

You can manually set Geom=Connectivity keyword and the connection relationship in gjf file, but a much better option is to forget GaussView and try VMD instead.

Thank you very much Professor Tian Lu, but is there a possibility to make the process automatic because it will take a long time if we deal with a lot of molecules at the same time.  

Select "-3 Show information of attractors", you will see for example:

1. Attractor       X,Y,Z coordinate (Angstrom)            Value
   
2.      1   -0.02645886   -0.76730701   -0.48386484   0.998040455E+00
   
3.      2   -0.50271839   -0.02645886    0.41573648   0.926057050E+00
   
4.      3    0.50271839   -0.02645886    0.41573648   0.926057050E+00
   
5.      4   -0.02645886    0.76730701   -0.48386484   0.998040455E+00
   
6.      5   -0.02645886   -0.02645886    0.09823013   0.999836574E+00

复制代码

Copy the attractor coordinates from screen to a .gjf file, set atom name as X (dummy atom), then use GaussView to load the .gjf file, you will see attractors as purple spheres.

If you prefer to use VMD, you can choose "-4 Export attractors as pdb file", then drag the just generated pdb file into VMD, set representation as VDW and then properly change sphere scale, you will see attractors.