| 2:22:19 PM PDT - Fri, Sep 21st 2012 |
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I am trying to create a dummy atom to mimic hydrogen but with partial atomic charge. An example input file for a dummy atom that acts like a hyrogen
geometry
bqH 0 0 0 charge 1.00 mass 1.007825
end
basis
bqH library H "tzvp"
end
dft
odft
mult 2
xc b3lyp
direct
end
task dft energy
but, when I do this the grid is not specified. I also tried to add this to the grid specification
grid lebedev bqH 100 18
with a read error.
Any suggestions on getting a grid for the dummy atom to work?
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