occ::disp Namespace Reference

dispersion corrections More...

Classes
struct	D3Damping
class	D3Dispersion
struct	D4Damping
class	D4Dispersion
struct	D4Scaling

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

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

inlineconstexpr