QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: tanxj on July 15, 2012, 07:12

Title: about addtional_charge
Post by: tanxj on July 15, 2012, 07:12

Dear all,
As the manual says: "additional_charge" is one of the parameters that determines the shape of the "ConfinedOrbital".
so, if the additional_charge is set as -1.0 for Oxygen, does it mean that the O atoms in the calculation are O- anions actually?
Thanks for your attention.

Sincerely,
X. J. Tan

Title: Re: about addtional_charge
Post by: Nordland on July 15, 2012, 10:03

No.

This is parameter only for tuning the basis set, making it more smooth by including more or less charge in the radial solution. This is more a numerical trick parameter.

Title: Re: about addtional_charge
Post by: tanxj on July 15, 2012, 13:35

Thank you very much!

Quote from: Nordland on July 15, 2012, 10:03

No.

This is parameter only for tuning the basis set, making it more smooth by including more or less charge in the radial solution. This is more a numerical trick parameter.