How to prevent any modification of input geometry
Clicked A Few Times
1:11:08 AM PST - Sun, Feb 23rd 2020
Dear All

I am working on comparing the resulting densities between different DFT codes.
I have noticed, that for certain molecules, for example propane, NWChem
applies certain rotations and translations. Since I want to compare
the densities I need to find a way to prevent NWchem from doing this.

Regards

Moritz

Forum Vet
11:09:24 AM PST - Mon, Feb 24th 2020
Define the beginning of the geometry input line as
geometry noautosym nocenter noautoz
...
end

Clicked A Few Times
2:42:30 AM PST - Tue, Feb 25th 2020
Thanks!
Thanks a lot
for your help.


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