QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: vihardabest on May 24, 2010, 11:04

Title: How to apply charge of the system in ATK 2008.10.0 ???
Post by: vihardabest on May 24, 2010, 11:04

Dear All,
I would like to apply additional charge to my molecule in ATK version 2008.10.0.
Molecule -> Molecule 1-?
Can you tell me if it possible to do this at all in 2008.10.0 version?

From the information posted here in this forum, I found that this is possible in the new version ATK 2010.02 with the object LCAOCalculator. I found the tutorial as well : Properties of an isolated benzene molecule.

Title: Re: How to apply charge of the system in ATK 2008.10.0 ???
Post by: Nordland on May 24, 2010, 12:28

It is not possible in ATK 2008.10.0 at all.

Title: Re: How to apply charge of the system in ATK 2008.10.0 ???
Post by: vihardabest on May 24, 2010, 14:31

Nordland,
thank you for the fast answer.