Namespace Scine::Utils::Dftd3ΒΆ

namespace Dftd3
class Dftd3
#include <Dftd3.h>

A class calculating D3 semi-classical dispersion corrections (with BJ damping) for energies and gradients. 

 This class uses a default constructor. The calculations are initialized by the initialize function.
 Simple calculations are done using the calculate function, to which you can pass the required
 derivative level.

References:

  • J. Chem. Phys. 132, 154104, (2010) (Description D3)

  • J. Comput. Chem. 32, 1456, (2011) (Description of BJ damping function)

Developer Info:

  • The assignment of some functions as public is based on the fact that they are needed for the non-bonded interactions in the molecular mechanics library.

class Dftd3Atom : public Scine::Utils::Atom
#include <Dftd3Atom.h>

Describes and atom for a D3 semi-classical dispersion correction calculation.

class Dftd3Parameters
#include <Dftd3Parameters.h>

A class handling the parameters involved in the calculation of D3 energies and gradients.

Most parameters in this method are static constexpr because they stay the same for all D3 methods. The parameters a1, s8 and a2 are specified by the user. One set of parameters, the reference pairs used to calculate the C6 coefficients, are outsourced to the Dftd3ReferencePairs class, because it involves a very large number of values.

class Dftd3ReferencePairs
#include <Dftd3ReferencePairs.h>

This class holds the large 4-dimensional array of all reference pairs needed for the calculation of the C6 coefficients.