UT theoretical chemistry code forum

Er, last question! If there are no experimental and theoretical results available, how to validate my results that obtained from Bader analysis? I tried DOS in order to judge the charge transfer direction, but the results seem to contradict with the Bader charge. In my case, the CO adsorbate leads t...

So it implies that the analysis prior to experiment actually has no meaning at all? Without experimental results, the charge analysis could lead to diverse conclusions...

yes, I am aware of the problem of charge assignment based on plane wave calculations. However, it should affect the absolute charge quantity only. The loss or gain of electrons should not be influenced, is it a correct interpretation? If so, How can I judge the direction of electron flow?

Hello: I have read a lot of threads in this list but still confusing about how to calculate the charge transfer using bader charges. Assuming the adsorbate is CO in my case, I have followed the step: 1. Use special flags to get the correct CHGCAR and calculate Bader charges of all atoms in Surface +...