Quote:Niri Jan 20th 1:58 pmHi, If you have the one particle reduced density matrices you can do the following in the dplot block.
This will automatically calculate the difference and you can represent this as a cube.
dplot
densmat <file1> [<file2>]
...
end
Best,
-Niri
Forgive my being obtuse, but how can I produce <file2>? I found ao_1prdm_write in the properties directory but
it only seems to be invoked by the TDDFT module.
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