Dimer energy with give charge distribution?

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!