CCL:G: two-electron range-separated Coulomb and exchange integrals
- From: Thomas Manz <tmanz(!)nmsu.edu>
- Subject: CCL:G: two-electron range-separated Coulomb and exchange
- Date: Mon, 28 Sep 2015 14:39:47 -0600
The range-separated Coulomb
1/r = erf(k*r)/r +
arises in range-separated hybrid
There are many papers about functionals that use this
kind of range-separation.
My question is regarding the 2-electron
integral terms (i.e., exchange and Coulomb integrals)
using this type
of range separation. Does anyone know where the analytic forms for this have
They should be of the
<> means integrate over positions r1 and r2 and g1, g2, g3, g4 are
Gaussian basis sets.
We are actually trying to do the
analogous Coulomb/exchange integrals for electrons confined to a plane (i.e.,
two-dimensional Gaussians), but we maybe could figure out how to do this by
looking at the three-dimensional case.
I would be
grateful if anyone could provide references on the mathematical derivations of
the analytic integrals for the three-dimensional