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Mp2d
Jul 20, 2023
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
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