mp2d

Program for calculating the MP2D dispersion energy

MP2D is an open-source code (MIT license, see below) for calculating van der Waals dispersion for second-order Moller-Plesset pertubation theory. The calculation of the MP2D dispersion correction is analogous to MP2C: E_MP2D = E_MP2 - E_UCHF + E_CKS The UCHF and CKS dispersion energies are calculated according to Grimme's D3 method. The CKS coefficients identical to those used in D3. The UCHF coefficients were calculated specifically for this work. Dispersion coefficients are currently available for the following elements: H, B, C, N, O, F, Ne, P, S, Cl, Ar, Br