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Re^8: How to check atom sp-character from output file

Alex Granovsky

Dear Leira,

The manual examination of orbitals suggested by Luca works well but
is time consuming and ideally requires some experiences with this.
There are other ways. E.g. you can visualize orbitals using, say,
ChemCraft or MacMolPlt. Alternatively, you can perform NBO analysis
if you have a NBO license.

Kind regards,
Alex Granovsky

On Mon May 27 '13 4:57pm, Leira Ruth A. F. wrote
>Dear Luca,

>Thank you for pointing it out! I was using a template given by our professor, and I haven't checked the significance of each keyword yet(hehe). I will modify my input right away and will tell you if it works (well, I guess it really will). And... thanks for the screenshot. :)


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