Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
How to determine the most favourable adsorption site on a parent sheet..
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.
Fri Jan 30 '15 8:27am
This message read 669 times