Dear All, I am attempting to perform Mulliken analysis on some molecular systems, however I am becoming confused by the output of Siesta. As an example, consider the Mulliken output from the calculation of water using the pseudopotentials and input file provided in the examples folder. This indicates a valence charge on the oxygen of 5.717 and a valence charge on each hydrogen of 1.142. This seems to disagree with conventional thought of the oxygen atom having a high electronegativity, which would result in it having a valence charge above 6 in water. In addition, Mulliken analysis from GAMESS given at http://www.chem.swin.edu.au/modules/mod5/annot_h2o_g.html indicates a charge on oxygen of 8.274 (a valence charge of 6.274) and a charge on hydrogen of 0.863. This appears to conform to the conventional description of water, and is therefore as expected. Can anyone please explain the Siesta results? Thank you in advance, Ben.
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