Short-range damping of the dipole and quadrupole kernels, f_n(d) = 1/(1 + 6·(rco/d)^kdmp_n), applied to t1 with n = 3 and to t2 with n = 5. More...

#include <cosmo_kernel.h>

Public Member Functions
bool	active () const

Public Attributes
double	rco {0.0}

double	kdmp3 {3.0}

double	kdmp5 {4.0}

Detailed Description

Short-range damping of the dipole and quadrupole kernels, f_n(d) = 1/(1 + 6·(rco/d)^kdmp_n), applied to t1 with n = 3 and to t2 with n = 5.

This is the damping GFN2 already uses for its own anisotropic electrostatics: CAMM moments are partitioned density, not point multipoles, and the bare 1/d² and 1/d³ kernels overshoot badly when evaluated as close in as a solvation cavity sits. The monopole term is never damped — it has to stay exact for the cavity's Gauss-law behaviour.

rco <= 0 disables damping, which is the default.

Member Function Documentation

◆ active()

bool occ::scrf::detail::MultipoleDamping::active ( ) const

inline

Member Data Documentation

◆ kdmp3

double occ::scrf::detail::MultipoleDamping::kdmp3 {3.0}

◆ kdmp5

double occ::scrf::detail::MultipoleDamping::kdmp5 {4.0}

◆ rco

double occ::scrf::detail::MultipoleDamping::rco {0.0}

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

/home/runner/work/occ/occ/include/occ/scrf/cosmo_kernel.h

Public Member Functions