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.
Number of data grids not match with each other
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Number of data grids not match with each other
- Attachments
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- attachment3.PNG (13.48 KiB) Viewed 22012 times
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- attachment2.PNG (50.96 KiB) Viewed 22012 times
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- attachment1.PNG (184.62 KiB) Viewed 22012 times
Re: Number of data grids not match with each other
See if you can set the grid explicitly in your calculation. In vasp, for example, this is with the NGXF, NGYF and NGZF variables.
Re: Number of data grids not match with each other
Dear graeme,
I am using Gaussian 09, so is there any parameters I can set?
I am using Gaussian 09, so is there any parameters I can set?
Re: Number of data grids not match with each other
Sorry, I don't know; you are on your own with Gaussian.