Question

How to calculate charge transfer from nbo analysis?

Answer 1

1. Use special flags to get the correct CHGCAR and calculate Bader charges of all atoms in Surface + Molecule
2. Get the charges of C and O: 2.8772 and 7.1309, so the charge transfer should be 2.8772+ 7.1309-10=0.0081 (10 is the formal charge of C(4) and O(6)) from surface to CO.