Keyword CFPINTEGRATION

Accuracy setting for the numerical radial integration in ECP and MCP integrals.
Options:
MEDIUM / COARSE / FINE / REFERENCE
MEDIUM Numerical radial integration with 99 quadrature points. This is the default.
COARSE Numerical radial integration with 67 quadrature points.
FINE Numerical radial integration with 131 quadrature points.
REFERENCE Numerical radial integration with 195 quadrature points.
Description:
The keyword CFPINTEGRATION specifies the number of quadrature points for the numerical integration of local ECP and MCP integrals [158,159]. In the case of ECPs, it also defines the convergence threshold for the numerical radial integration of the semi-local integrals. These thresholds are $10^{-7}$, $10^{-8}$, $10^{-9}$ and $10^{-10}$ for the COARSE, MEDIUM, FINE, and REFERENCE option, respectively.