gCP-D3 Webservice

DFT-gCP-D3

The DFT-gCP-D3 energy for a given molecule M is calculated by adding the gCP and D3 contribution to the DFT energy

$E_M^{DFT\-gCP\-D3}= E^{DFT}+E^{gCP}+E^{D3}$ ,

where $E^{D3}$ is dispersion energy from the D3-correction, $E^{gCP}$ the energy from the gCP correction and $E^{DFT}$ the DFT energy.

Binding Energies of Complexes

For the calculation of binding energies of molecular complexes the DFT-gCP-D3 energy for all involved molecules
(and not just for the complex itself) has to be calculated.

I.e. for the complex AB of molecule A and B, the binding energy is calculated as

$\ΔE_{AB}^{DFT\-gCP\-D3}=E_{AB}^{DFT\-gCP\-D3}-E_{A}^{DFT\-gCP\-D3}-E_{B}^{DFT\-gCP\-D3}$

For the methodological details see publications
(equations powered by jqmath)