Siddheshwar Chopra
sidhusai@gmail.com
Kind Regards,
On Fri Jan 30 '15 8:27am, Siddheshwar Chopra wrote
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>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.
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>Kind Regards,