Keyword QUADRATURE

With this keyword the three-dimensional numerical quadrature scheme can be modified.
Options:
GAUSS / EULER / MURA
GAUSS Gauss-Chebyshev radial quadrature is selected.
EULER Euler-MacLaurin radial quadrature is selected.
MURA Mura-Knowles radial quadrature [289] is selected.
RANDOM / NORANDOM
RANDOM Random rotation of the Lebedev grids is activated.
NORANDOM Random rotation of the Lebedev grids is deactivated.
REFERENCE A reference grid is generated.
Description:
With the options GAUSS, EULER, and MURA, the radial quadrature for the numerical integration [21,118] is selected. By default, the Gauss-Chebyshev radial quadrature is used for adaptive grids, while the Euler-MacLaurin radial quadrature is used for fixed grids. The options RANDOM and NORANDOM activate or deactivate the random rotations of the angular Lebedev grids. By default, random rotations are activated except for electrostatic property calculations. The option REFERENCE of the QUADRATURE keyword activates weight derivatives and deactivates grid screening. Thus, it also switches to BECKE weights (see 4.11.5). For the case of adaptive grids, it triggers adaptive grid generation for each atom in the molecule. As a result, this option might slow down the grid generation in larger systems.