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For a detailed comparison of angular components
between NWChem and other dft codes it would
be useful to have a function that returns the densities at all points in a list.
In the moment the only way to calculate this is to
use dplot with a 8 point grid, one of which would
be the desired point.
This would lead to an input file having 10's of 1000's of lines and a myriad of output files.
Regards
Moritz
The text was updated successfully, but these errors were encountered:
Dear All
For a detailed comparison of angular components
between NWChem and other dft codes it would
be useful to have a function that returns the densities at all points in a list.
In the moment the only way to calculate this is to
use dplot with a 8 point grid, one of which would
be the desired point.
This would lead to an input file having 10's of 1000's of lines and a myriad of output files.
Regards
Moritz
The text was updated successfully, but these errors were encountered: