occ::mults::DimerInteractionEnergy Struct Reference

Components of a classical dimer interaction energy (DMA-multipole electrostatics + exp-6 repulsion/dispersion), all in kJ/mol. More...

#include <dimer_interaction.h>

Public Member Functions
double	total () const

Public Attributes
double	electrostatic {0.0}
	multipole-multipole (kJ/mol)
double	repulsion {0.0}
	exp-6 A*exp(-B r) sum (kJ/mol)
double	dispersion {0.0}
	exp-6 -C/r^6 sum (kJ/mol)

Detailed Description

Components of a classical dimer interaction energy (DMA-multipole electrostatics + exp-6 repulsion/dispersion), all in kJ/mol.

There is no induction term: this model has no polarization by construction.

Member Function Documentation

total()

double occ::mults::DimerInteractionEnergy::total ( ) const

inline

Member Data Documentation

dispersion

double occ::mults::DimerInteractionEnergy::dispersion {0.0}

exp-6 -C/r^6 sum (kJ/mol)

electrostatic

double occ::mults::DimerInteractionEnergy::electrostatic {0.0}

multipole-multipole (kJ/mol)

repulsion

double occ::mults::DimerInteractionEnergy::repulsion {0.0}

exp-6 A*exp(-B r) sum (kJ/mol)

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/mults/dimer_interaction.h