gCP-D3 publications

gCP-D3 Publications

Please see below for the references to the respective methods:

DFT-D3, DFT-D3(BJ) and recent review

S. Grimme, J. Antony, S. Ehrlich, H. Krieg J. Chem. Phys. 2010, 133, 154104. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
S. Grimme, S. Ehrlich, L. Goerigk J. Comput. Chem. 2011, 32, 1456-1465. Effect of the Damping Function in Dispersion Corrected Density Functional Theory
S. Grimme WIREs Comput. Mol. Sci. 2011, 1, 211-228. Density functional theory with London dispersion corrections

gCP

H. Kruse, S. Grimme, J. Chem. Phys. 2012, 136, 154101. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

B3LYP-gCP-D3/6-31G*

H. Kruse, L. Goerigk , S. Grimme, J. Org. Chem. 2012, 77, 10824-10834. Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry - Understanding and Correction of the Problem

HF-3c

R. Sure, S. Grimme, J. Comput. Chem. 2013, 34, 1672?1685. Corrected small basis set Hartree-Fock method for large systems

PBEh3c

S. Grimme, J. G. Brandenburg, C. Bannwarth, A. Hansen J. Chem. Phys. 2015, 143, 054107. Consistent structures and interactions by density functional theory with small atomic orbital basis sets

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