CCL: NBO default structure
- From: Sergio Emanuel Galembeck <segalemb]^[usp.br>
- Subject: CCL: NBO default structure
- Date: Thu, 13 Dec 2007 10:41:37 -0200
Sent to CCL by: Sergio Emanuel Galembeck [segalemb/a\usp.br]
Dear Tamar,
You can choose a different structure using the $choose block.
I am not sure about the energetic meaning of the resonance structure
choosen by NBO.
Best regards,
Sérgio
Citando "etamar|fh.huji.ac.il" <owner-chemistry\a/ccl.net>:
Sent to CCL by: etamar###fh.huji.ac.il
Dear All
I wonder if the default structure of an NBO analysis is always
the lowest one in energy.
Is it possible to choose a different structure which will be lower in energy?
and if so- what is the energetic meaning of the default structure?
thank you
Tamar
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