Author Topic: How to remove all the basis set for a specific atom in a calculation  (Read 3910 times)

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Offline zhangguangping

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Dear ATK developer,

Here, I want to remove the basis set for a atom while just using it potential, which is on the opposite to the ghost atom. Is there a way to achieve it in ATK-2015.1?

Thanks very much.

With best regards,

/Guang-Ping Zhang

Offline Daniele Stradi

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I do not think so, the basis set and the potential has to be used together.
Also, I don't understand why you want to do it. It would be great if you could provide some more details.

Offline zhangguangping

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I do not think so, the basis set and the potential has to be used together.
Also, I don't understand why you want to do it. It would be great if you could provide some more details.

Dear Daniele,

By the ghost atom, one can use the floating orbitls. However, I want to place a local charge near the molecule. So I want to remove the basis set of an atom while keeping the potential of it.

With best regards,

/Guang-Ping Zhang