Compute the dispersion-repulsion energy using the buffered 7-14 potential. Details can be found in ref: 10.1021/jp027815
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
real(kind=rp), | intent(in) | :: | Rij | |||
real(kind=rp), | intent(in) | :: | Rij0 | |||
real(kind=rp), | intent(in) | :: | Eij | |||
real(kind=rp), | intent(inout) | :: | V |
subroutine vdw_buffered_7_14(Rij, Rij0, Eij, V)
!! Compute the dispersion-repulsion energy using the buffered 7-14
!! potential. Details can be found in ref: 10.1021/jp027815
implicit none
real(rp), intent(in) :: Rij
real(rp), intent(in) :: Rij0
real(rp), intent(in) :: Eij
real(rp), intent(inout) :: V
real(rp) :: rho
real(rp), parameter :: delta = 0.07, gam = 0.12
integer(ip), parameter :: n = 14, m = 7
rho = Rij / Rij0
V = V + Eij*((1+delta)/(rho+delta))**(n-m) * ((1+gam)/(rho**m+gam)-2)
end subroutine vdw_buffered_7_14