Contribution of one atom in specific MO


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Dear Afonari,

Print "overlap population" doesn't work, but I managed to do it using

property
 mulliken
vectors file.movecs
end
task dft property

... but you also have this part in your code. Just make sure it is not printed in the property module (you can search for the key word "overlap population" in the ouput file). Otherwise, I really don't know what's the problem.