(2) Hueckel calc. problems with resonance systems

Hi, the old problem "Wrong Huckel calc. for resonance systems" has been solved in MarvinSketch 5.1.4 and version 5.2.6 produced also correct results, see the attached image left side. The old discussuion was in the topic

https://www.chemaxon.com/forum/ftopic3612.html     post  Mon Jan 26, 2009 5:01 pm 

But now in version 5.3.1 the old failures came back, see the attached image right side.

Now there are the old failures once more in the program: HMO localization energies, HMO charges, old localization energies and charges, all these values do not correspond to the symmetry of the molecule (left and right side should be equal).

And the old failure with different mesomeric resonance formulas has also come back, see my next post about Brooker's merocyanine.

Regards Hans-Ulrich

And now the second example for wrong Huckel calculation results. The correct results can be seen in the same topic referenced above:

https://www.chemaxon.com/forum/ftopic3612.html   post Mon Dec 01, 2008 11:00 pm.

Has the old code come back in the program ?

Regards, Hans-Ulrich

Hi,

 

Yes, something again bad. I fix it asap.

 

Jozsi

Hi,

 

I have fixed the bugs of the "HMO" calculation. The fix will be available in the  5.3.3 version.

 

Jozsi