QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: zhangguangping on November 28, 2017, 11:08

Title: How to remove all the basis set for a specific atom in a calculation
Post by: zhangguangping on November 28, 2017, 11:08

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

Title: Re: How to remove all the basis set for a specific atom in a calculation
Post by: Daniele Stradi on November 28, 2017, 12:40

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.

Title: Re: How to remove all the basis set for a specific atom in a calculation
Post by: zhangguangping on November 28, 2017, 12:45

Quote from: Daniele Stradi on November 28, 2017, 12:40

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