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Next: 15.1.3 Parameters to enable Up: 15.1 Options for density Previous: 15.1.1 Options to select   Contents   Index   PDF

15.1.2 Screening thresholds

THRAO
Threshold for neglecting contracted 3-index integrals in the AO basis (default 1.d-8).
THRMO
Threshold for neglecting half-transformed 3-index integrals (default 1.d-8).
THRSW
Threshold for Schwarz screening (default 1.d-5).
THROV
Threshold for neglecting 2-index integrals in the AO (default 1.d-10.
THRPROD
Product screening threshold for first half transformation (default 1.d-8).

Analogous thresholds for specfic programs can be set by appending the above keywords by the following specifications

_SCF
Coulomb and exchange fitting in DF-HF/DF-KS
_COUL
Coulomb fitting in DF-HF/DF-KS
_EXCH
Exchange fitting in DF-HF/DF-KS
_CPHF
Coulomb and exchange fitting in CPHF
_SCFGRD
Coulomb and exchange fitting in DF-HF/DF-KS gradients
The default values are the same as for the general thresholds.

Further thresholds:

THR2HLF
Threshold for second-half transformation in exchange fitting (default THRAO_SCF)
THRASM_SCF
Threshold for local assembly of exchange matrix (default THRAO_SCF)
THRAO_FOCK
Threshold for Coulomb fitting in DF-KS
(default MIN(THRAO_SCF*1.d-2,1.d-12))



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