Reimplementation of D3 dispersion correction

This pages describe the library first implementation of the DFT-D3 dispersion correction, in the s-dftd3 software package.[1]. This project aims to provide a user-friendly and uniform interface to the D3 dispersion model and for the calculation of DFT-D3 dispersion corrections. Additionally, it provides the geometric counter-poise correction to create composite electronic structure methods of the 3c family.

Supported features include:

• Rational damping function, D3(BJ).[2]

• Zero damping function D3(0).[3]

• Modified rational and zero damping functions, D3M(BJ) and D3M(0).[4]

• Optimized power damping function, D3(op).[5]

• Axilrod-Teller-Muto three-center contribution.

• Pairwise analysis of dispersion contributions.

• Extensive parameter support for (almost) all published D3 parameters.

• Geometric counter-poise correction and short-range bond correction.[6]

• Readily available in Fortran (dftd3 module), C (dftd3.h header), Python (dftd3 package), and via command line (s-dftd3 executable)

[1]

Sebastian Ehlert. Simple dft-d3: library first implementation of the d3 dispersion correction. Journal of Open Source Software, 9(103):7169, 2024. URL: https://doi.org/10.21105/joss.07169, doi:10.21105/joss.07169.

[2]

S. Grimme, S. Ehrlich, and L. Goerigk. Effect of the damping function in dispersion corrected density functional theory. J. Comput. Chem., 32:1456–1465, 2011. URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.21759, doi:10.1002/jcc.21759.

[3]

S. Grimme, J. Antony, S. Ehrlich, and H. Krieg. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J. Chem. Phys., 132:154104, 2010. URL: https://aip.scitation.org/doi/full/10.1063/1.3382344, doi:10.1063/1.3382344.

[4]

Daniel GA Smith, Lori A Burns, Konrad Patkowski, and C David Sherrill. Revised damping parameters for the d3 dispersion correction to density functional theory. J. Phys. Chem. Lett., 7(12):2197–2203, 2016. URL: https://doi.org/10.1021/acs.jpclett.6b00780, doi:10.1021/acs.jpclett.6b00780.

[5]

Jonathon Witte, Narbe Mardirossian, Jeffrey B Neaton, and Martin Head-Gordon. Assessing DFT-D3 damping functions across widely used density functionals: can we do better? J. Chem. Theory Comput., 13(5):2043–2052, 2017. URL: https://pubs.acs.org/doi/10.1021/acs.jctc.7b00176, doi:10.1021/acs.jctc.7b00176.

[6]

Holger Kruse and Stefan Grimme. A geometrical correction for the inter-and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems. J. Chem. Phys., 2012. URL: https://doi.org/10.1063/1.3700154, doi:10.1063/1.3700154.

• Installation
  • Installing from conda-forge
  • Building from source
  • Python extension module
• Tutorial
  • Computing interaction energies
  • Testing D3 damping parameters
• How-to
  • How to use this library?
  • Suggesting references for D3 dispersion corrections
• Comparison
  • Users of this library
  • Literature
• API
  • Fortran API
  • C API
  • Python API