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Author Topic: How do I add a dispersion function to an element?  (Read 3618 times)

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Offline dong0216

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How do I add a dispersion function to an element?
« on: June 2, 2018, 03:33 »
How do I add a dispersion function to an element?Thanks.
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Offline Petr Khomyakov

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Re: How do I add a dispersion function to an element?
« Reply #1 on: June 4, 2018, 09:47 »
Please describe in more detail what you mean to "add a dispersion function to an element"?  If you want to account for dispersion forces when doing your DFT calculations, you may use Grimme corrections as described  in the following tutorial, https://docs.quantumwise.com/tutorials/dispersion_corrections_and_bsse/dispersion_corrections_and_bsse.html.
« Last Edit: June 4, 2018, 13:42 by Petr Khomyakov »
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Offline dong0216

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Re: How do I add a dispersion function to an element?
« Reply #2 on: June 5, 2018, 03:51 »
Thanks for your reply . I want to add a dispersion function to some elements to better describe the interaction of electrons.
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Offline Petr Khomyakov

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Re: How do I add a dispersion function to an element?
« Reply #3 on: June 5, 2018, 09:55 »
Please describe what is your definition of "dispersion function" in relation to the electron-electron interaction in atoms.
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