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Re^2: How to check atom sp-character from output file

Leira Ruth A. F.
leiraruth@gmail.com


Dear Luca,

I think I knew where the problem is... When I viewed the optimized structure, I happened to be using an old version of Gabedit and found that the double bond is not where it supposed to be. The carbonyl groups instead had single bonds and the adjacent C-C bonds had the double bond. So the ring had 2 double bonds instead of only one. But... when I viewed the same output using an updated version of Gabedit, the bonds were in the correct place! I also viewed the output using MacMolPlt and it gave the same expected optimized structure. So...(I wonder why the two versions did not spit the same orientation of bonds...)

But I think it would be also good to evaluate the sp character from the output, wouldn't it? When you said molecular orbital list found near the end of the output file, do you mean an output file of optimization only? I am running an input of optimization+hessian so the end of the output is Thermochemistry...

Thanks to your previous reply,
Leira

On Sat May 25 '13 0:02am, Luca Maidich wrote
--------------------------------------------
>Dear Leira,
>may I ask how did you evaluate the double bonds? Did you view the optimized structure or did you evaluate the bond lengths? I think that you can evaluate the s and p character of the bonds by looking at the coefficients of the atomic orbital in the molecular orbital list (present near the end of the output file) but I have never done it personally so I don't know if it is reliable or not :)

>Kind Regards
>Luca


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