22.2.2 Thresholds (DFTTHRESH)

DFTTHRESH,key1=value1,key2=value2$\ldots$

Sets various truncation thresholds. key can be one of the following.

TOTAL

Overall target accuracy (per atom) of density functional. Defaults to the value of the global threshold GRID or the value specified by option GRID. For proper use of this threshold, other thresholds should be left at their default value of zero.

ORBITAL

Orbital truncation threshold.

DENSITY

Density truncation threshold.

FOCK

Fock matrix truncation threshold.