I am trying to perform NBO calculations for Cu(II)-Gd(III) dimer model, I tried with different inputs but I was not able to print Second order perturbation section in the output file and it gives normal termination. Can any one suggest correct input to print the particular section..
Mohsin Yousuf Lone
Hi babu..
Go for wiberg index calculations by putting ....$end sign at the end and pop=nboread at the top.
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Haamid Rasool Bhat
hello,
Write pop=nboread in route section
and
$nbo bndidx $end in the additional keywordsI hope it will work.
regards
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