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Author Topic: Bond population  (Read 2749 times)

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Offline Shahzad Khan

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Bond population
« on: March 20, 2015, 16:33 »
Can ATK produce bond population? As in Gaussian03 we can calculate it via NBO analysis,  giving particular bond has particular electronic population. If it than how?
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Offline zh

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Re: Bond population
« Reply #1 on: March 22, 2015, 01:41 »
At the present stage, the estimation of bond population via NBO analysis isn't available.  Alternatively, the Mulliken population is implemented to analyze the charges of atoms in a specific bond.
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