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Re^3: How to check atom sp-character from output file

Leira Ruth A. F.

Dear Luca,

I am wondering why there is no MOLECULAR ORBITAL string in my output. I can only find the word 'molecular orbital' under the string  MULLIKEN AND LOWDIN POPULATION ANALYSES.. Why could this be so?


On Sat May 25 '13 8:34pm, Luca Maidich wrote
>Dear Leira,
>good to know that you managed in your task :) I guess that the problem was just in the rendering of the molecule, if I'm not wrong every software has got his own threshold "to decide" if it has to draw a single/double/triple bond...usually I don't particularly trust the graphical rendering, I prefer measuring the distances (a bit old school, I know)
>I guess that if you didn't change for particular reasons the type of output (if you don't know what I'm talking about probably you are using standard rules) I guess that with a search for the string "MOLECULAR ORBITALS" without quotes should do the work. Please remember that I-'m not sure if the suggestion I gave to you is reliable, hopefully someone else more experienced in the forum could help us in this sense.

>Kind Regards

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