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On Jul 9, 2008, at 5:08 PM, Miguel Rojas Cherto wrote:
>> I'm confused as to the semantics of the PEPE class. You note that if
>> I use it, I don't need to use the PEOE class, since it will calculate
>> both. But for my example, it doesn't calculate either of the charges.
>>
> Well not exactly. I wanted to say that if you used the PEPE method you
> calculate the pi-charge and if you used the PEOE method you calculate
> the sigma-charge. The PEPE method internally used the PEOE method to
> calculate the sigma partial charge of the resonance structures if are
> found one but not the own compound.
Aah, got it.
- -------------------------------------------------------------------
Rajarshi Guha <[EMAIL PROTECTED]>
GPG Fingerprint: D070 5427 CC5B 7938 929C DD13 66A1 922C 51E7 9E84
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"A fractal is by definition a set for which the Hausdorff Besicovitch
dimension strictly exceeds the topological dimension."
-- Mandelbrot, "The Fractal Geometry of Nature"
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