*DFT INPUT

Purpose:

To specify the parameters of the DFT integration.

.DFTELS

READ (LUINP,*) DFTELS
safety threshold - stop if the charge integration gives too large error.

.DFTTHR

READ (LUINP,*) DFTHRO, DFTHRI
Thresholds determining accuracy of the numerical integration. The first number determines the density threshold (contributions to a property from places where the density is below the threshold will be skipped) and the second one - orbital threshold (orbitals are assumed to be exactly 0 if they are below the threshold). The default value for DFTHR0 is $1.0D-9$ and for DFTRHI is $1.0D-13$.

.RADINT

READ (LUINP,*) RADINT

Determines the quality of the radial part of the grid and corresponds to the upper limit of the error in case of an integration on an atom. Default value is $1.0D-13$.

.ANGINT

READ (LUINP,*) ANGINT
Determines the quality of the angular Lebedev grid - the angular integration of spherical harmonics will be exact up to the specified order. Default value is 35.

.GRID TYPE

READ (LUINP,*) LINE
Allows specification of different partitioning methods and radial schemes. BECKE is Becke partitioning scheme with correction for atomic sizes using Bragg sizes, BECKEORIG is the same Becke partitioning scheme but without correction. SSF is a partitioning scheme for large molecules designed to reduce the grid generation time. LMG select LMG radial scheme adjusted to currently used basis set. Gauss-Chebychev radial scheme of second order is provided for reference and can be selected by keyword GC2.

.COARSE

Shortcut keyword for radial integration accuracy $10^-{11}$ and angular expansion order equal to $35$.

.NORMAL

Shortcut keyword for radial integration accuracy $10^-{13}$ and angular expansion order equal to $35$.

.FINE

Shortcut keyword for radial integration accuracy $10^-{13}$ and angular expansion order equal to $42$.

.ULTRAF

Shortcut keyword for radial integration accuracy $10^-{15}$ and angular expansion order equal to $65$.