Yes, this is what I want.
Unfortunately, the replacement from bq to X leads to crash:
NWChem DFT Module
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bas_tag_lib: tag does not refer to an atom 0
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current input line :
34: task DFT property
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There is an error in the input file
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Quote:Bert Feb 16th 12:26 amOK, I think I see what you want. You want to have the ESP charges at the coordinates represented by the Bqs. This is not the way this should be done. Bq's are considered to be charges and there is a charge expected to go with it. Without a real charge there the code gets confused. However, there is an alternative: Replace bq with X.
geometry
O -0.989 0.6203 0.0827
H -0.3665 1.1207 -0.4459
H -1.6444 1.259 0.3632
X -0.67775 0.8705 -0.1816
X -1.3167 0.93965 0.22295
end
Bert
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