embed charges bq in NWCHEM


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Hi,

To do this supply the bq charges as follows in the input file

bq
load bqchargesfile
end

where bqchargesfile is a file in the run directory.

The format of the file is
bq x y z charge
...

Make sure you don't use symmetry and use the nocenter option for the geometry block.

This should allow you to calculate the electrostatic effects on a system due to a background field of charges.

Hope this helps.

Best,
-Niri

niri.govind@pnl.gov