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17.2.2 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.


molpro@molpro.net 2017-12-16