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Author Topic: parameter setting for the molecular with ions  (Read 2680 times)

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Offline xiaoteng

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parameter setting for the molecular with ions
« on: November 23, 2015, 03:21 »
        In my molecular device, the molecular has two ions, O- and N+. But the ATK is used to calculate the grand state, so how should I set parameters? Should I change Pseudopotential ? Are there any similar papers?
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Offline Jess Wellendorff

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Re: parameter setting for the molecular with ions
« Reply #1 on: November 23, 2015, 17:04 »
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