Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re: How to determine the most favourable adsorption site on a parent sheet..

Siddheshwar Chopra
sidhusai@gmail.com


Dear Users,
Please discuss this. Any responses will be welcomed.

Kind Regards,


On Fri Jan 30 '15 8:27am, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear Users,
>I need your help in setting up a calculation for the most favourable adsorption site on the sheet/nanocluster. I have the following points to make:
>1) Is it fine to use a NON-optimized Ground state, and run a low level theory, using a smaller basis set... and use different adsorption sites... Run multiple times and calculate the adsorption energies... Is it sufficient to give me the most favourable adsorption site?

>2) Using the above method, we are just compromising on the data accuracy..But does that atleast give me the most favourable adsorption site?

>If not, then please suggest something else. I am unable to proceed.
>
>
>Kind Regards,


[ Previous ] [ Next ] [ Index ]           Wed Feb 11 '15 11:27am
[ Reply ] [ Edit ] [ Delete ]           This message read 309 times