Sorry, this is another feature we need to address in the code with respect to defining a basis set as *. The following input deck works:
start nw
memory stack 600 mb heap 100 mb global 800 mb
charge 0
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
basis cartesian
O library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
end
dft
xc pbe0
end
esp
recalculate
probe 0.07
range 0.3
factor 1
spacing 0.02
end
property
dipole
quadrupole
end
task DFT property
task esp
Bert
Quote:P99 Feb 16th 9:57 amYes, this is what I want.
Unfortunately, the replacement from bq to X leads to crash:
NWChem DFT Module
-----------------
------------------------------------------------------------------------
bas_tag_lib: tag does not refer to an atom 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
34: task DFT property
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
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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