Keyword

Options:

GAUSS | Gauss-Chebyshev radial quadrature is selected. | ||

EULER | Euler-MacLaurin radial quadrature is selected. | ||

MURA | Mura-Knowles radial quadrature [289] is selected. |

RANDOM | Random rotation of the Lebedev grids is activated. | ||

NORANDOM | Random rotation of the Lebedev grids is deactivated. | ||

REFERENCE | A reference grid is generated. |

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.