water monomer adsorption energy calculation

jiabo lejia... at 163.com
Mon Nov 2 12:15:48 UTC 2015

Hi everyone,

I am calculating the water monomer adsorption energy on Au, and currently 
entangled in how to choose the basis set wisely. The basis set database I 
am using is BASIS_MOLOPT. 

As a reference for calculating the adsorption energy, I use DZVP-SR for 
pure Au (the largest in BASIS_MOLOPT database) and TZV2PX (make the energy 
converge) for water monomer energy calculation in vacuum. The thing I am 
not sure is basis set selection for the Au/water system, should I use 
DZVP-SR for the whole system to make it consistent, or use the same basis 
sets in the separated systems? According to my calculation, the adsorption 
energy difference between these two setup can be 0.2 eV.

Best regards,
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