occ::disp Namespace Reference

dispersion corrections More...

Classes
struct	D3Damping
class	D3Dispersion
struct	D4Damping
struct	D4Scaling
class	D4Dispersion
struct	Atom
	Class representing and holding data for an Atom in 3D space. More...

Enumerations
enum class	RefqMode { GFN2 , DFT }

Functions
double	ce_model_dispersion_energy (std::vector< Atom > &atoms_a, std::vector< Atom > &atoms_b)

Variables
constexpr D4Damping	gfn2_damping {1.0, 2.7, 5.0, 0.52, 5.0, 16}

Detailed Description

dispersion corrections

Enumeration Type Documentation

RefqMode

enum class occ::disp::RefqMode

strong

Enumerator
GFN2
DFT

Function Documentation

ce_model_dispersion_energy()

double occ::disp::ce_model_dispersion_energy	(	std::vector< Atom > &	atoms_a,
		std::vector< Atom > &	atoms_b )

Variable Documentation

gfn2_damping

D4Damping occ::disp::gfn2_damping {1.0, 2.7, 5.0, 0.52, 5.0, 16}

inlineconstexpr