11.1.2 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))