Dimer energy with give charge distribution?

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slamdunker
2013-01-17
2013-06-11
  • slamdunker

    slamdunker - 2013-01-17

    Dimer energy with give charge distribution?
    I want to calculate the pair interaction energy as a function of dimer distance while not allowing the electron density of isolated atoms to relax. That means each atom has the charge distribution like a isolated atom and put 2 of them in a box and read the energy. Is that possible? How should I do it? Thank you!

     
  • slamdunker

    slamdunker - 2013-01-18

    Thank you for the answer.
    The question is how to set the charge distribution in the dimer as the simple addition of two "isolated" atoms.

     

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