Dimer energy with give charge distribution?

Elk Users
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!

     
  • Marcin Dulak
    Marcin Dulak
    2013-01-18

    Are you looking just for a Coulomb interaction energy?
    The SAPT method gives you that and more http://www.physics.udel.edu/~szalewic/SAPT/SAPT.html (but interfacing other programs than ELK).

     
  • 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.