OpenFF Recharge documentation

openff-recharge

DFTGridSettings

class openff.recharge.esp.DFTGridSettings(value, names=None, *values, module=None, qualname=None, type=None, start=1, boundary=None)

Bases: Enum

An enumeration of the possible DFT grid settings to use when computing properties using PSI4.

• Default - The values of dft_spherical_points, dft_radial_points, and dft_pruning_scheme are not explicitly set and are left for Psi4 to select.

• Medium - dft_spherical_points=434, dft_radial_points=85, dft_pruning_scheme=robust [1]_.

• Fine - dft_spherical_points=590, dft_radial_points=99, dft_pruning_scheme=robust [2]_.

References

[1] http://forum.psicode.org/t/dft-scf-not-converging/1725/7 (accessed 22/09/2020) [2] http://www.psicode.org/psi4manual/1.3.2/dft.html#grid-selection

(accessed 22/09/2020)

Attributes

Default
Medium
Fine

Default = 'default'

Medium = 'medium'

Fine = 'fine'