How to calculate the pair potential

  • slamdunker

    slamdunker - 2013-01-08

    I want to calculate the pair potential, the electrostatic core-core repulsion. Will setting maxscl=1 do the work.

  • John Kay Dewhurst

    No, that won't work. The core charge density is spherical and so looks like a monopole point charge. You can compute the interaction energy (which is infinity if you don't also add a compensating nuclear charge) using a pen-and-paper calculation (Mathematica might also help).

    Cheers, K.


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