21.1.4 Options for integral direct calculations

DIRECT

(logical). If given, do integral-direct HF.

THRMIN|THRDSCF_MIN=value

Final integral screening threshold for DSCF.

THRMAX|THRDSCF_MAX=value

Initial integral screening threshold for DSCF.

THRINT|THRDSCF=value

Same as THRDSCF_MIN.

PRESCREEN=value

If nonzero, use density screening (default).

DISKSIZE

=value] Max disk size in Byte for semi-direct calculations (currently disabled).

BUFSIZE=value

Max memory buffer size for semi-direct calculations (currently disabled).

THRDISK=value

Threshold for writing integrals to disk (currently disabled).

PRINT_DFOCK=value

Print option for direct Fock matrix calculation.