Open susilehtola opened 1 year ago
The Baker et al 1994 paper defines the following weighting
in this scheme the angular quadrature weights are derived from superpositions of spherical atomic densities for all the atoms that make up the system being studied
$$ w_A({\bf r}) = \rhoA^n({\bf r}) / \sum{B} \rho_B^n({\bf r}) $$
where $n$ is a parameter; $n=2$ was used in that paper.
Delley's paper on numerical atomic orbital calculations, J. Chem. Phys. 92, 508 (1990), states employing a partition function (eq. 3)
$$ p_A = \frac { g_A({\bf r} - {\bf R}_A) } { \sum_B g_B ({\bf r} - {\bf R}_B) } $$
where "preferred choices are the functions"
where $\rho_A$ is the atom's electron density.
Delley writes
These schemes are clearly similar to Becke's, and should be quite easy to implement. The only thing necessary are just the atomic electron densities. The adaptive Molpro grid https://github.com/wavefunction91/GauXC/issues/51 implementation of J. Chem. Phys. 157, 234106 (2022) employed Slater atomic densities: