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Re: How to check atom sp-character from output file
Luca Maidich
luca.maidich@gmail.com
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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Sat May 25 '13 0:02am
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