| 2:44:11 PM PDT - Fri, Aug 3rd 2012 |
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Andy,
A way to avoid putting a basis set on the ECP (and keep the DFT happy) is to put a tiny charge on the BQs as in the example below.
Let me know if this solution is adequate for you.
Cheers, Edo
start nw
geometry
O -0.9890 0.6203 0.0827
H -0.3665 1.1207 -0.4459
H -1.6444 1.259 0.3632
bq -0.67775 0.8705 -0.1816 charge 1d-18
bq -1.3167 0.93965 0.22295 charge 1d-18
end
basis
* library 6-31G*
end
ecp
bq library Mg "LANL2DZ ECP"
bq nelec 0
end
task dft
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