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David G.


when I use the following groups surprisingly FF avoids writing NBO data as output and ignores to do NBO calculation. I didn't have such issue when I used B3LYP. Is there anything wrong with combination of B2PLYP and NBO ?

$contrl runtyp=energy dfttyp=B2PLYP $end
$nbo NLMO plot file=dd BNDIDX NEDA $end

Best Wishes, David

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