Differences between NBO5 and NBO6

Differences between NBO5 and NBO6

Postby zhaifw » Fri Mar 06, 2015 12:51 pm

Dear all,
When I use NBO5.0 embedded in ADF2012 to calculate the same system that calculated with NBO6.0 embedded in ADF2013, I found there's large difference in results but the trend remains the same. And I note that the CHOOSE key used in NBO5 is different in NBO6. I have to specify all bond or lone pairs in NBO6 but NBO5 can run normally(although the values obtained is different, the trend remains the same) no matter how many pairs I specified with CHOOSE, can I take that for the bonds that I choosed in NBO5 to calculate is just to calculate the overlap between the specified two atoms whereas the choosed bonds in NBO6 is correlated?
And there's one more question is that when plot the results from NBO5 with CHOOSE key in ADF, the sign is opposite for two bonds even though the two bonds equal to each other(i.e., for bond a, the sign is "-" and for bond b, the sign is "+", but results for them are the same), is that data authentic?

Thanks a lot.
zhaifw
 
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