QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Twisty on April 23, 2010, 04:42

Title: Where is C80 and C60 in ATK 2008.02?
Post by: Twisty on April 23, 2010, 04:42

Dear frnd,
i am searching for C80 and C60 in vnl 2008 but could not find out pls help me.

Title: Re: Where is C80 and C60 in ATK 2008.02?
Post by: Anders Blom on April 23, 2010, 09:27

There is an extensive database of fullerenes in VNL 2010.02. Now, since the scripts for molecular geometries for ATK 2010.xx are almost compatible with 2008.xx, you should be able to easily copy/paste the code from there. The only modification needed is actually to replace

Code

from NanoLanguage import *

with

Code

from ATK.KohnSham import *

So, open the Database in 2010.02, select the desired fullerene, send it to an Editor, modify as indicated above, and copy/paste the code into the 2008.xx editor, from where you can drop the structure onto other instruments.

Title: Re: Where is C80 and C60 in ATK 2008.02?
Post by: Twisty on April 23, 2010, 11:35

Thanks Dr. Anders Blom...u r really great