UT theoretical chemistry code forum

Dear all,

I've generated Cube charge density files for Bader charge analysis. However, the number of data grids in the 3D data sets didn't match each other when I conducted "subtract from current data" operation by VESTA. Attachment 2 was separated from attachment 1 by Avogadro, and I didn't change any parameters. It is greatly appreciated if someone could tell me what happened. Thank you in advance.

See if you can set the grid explicitly in your calculation. In vasp, for example, this is with the NGXF, NGYF and NGZF variables.

Dear graeme,

I am using Gaussian 09, so is there any parameters I can set?

Sorry, I don't know; you are on your own with Gaussian.