10.11 Global Thresholds (GTHRESH)

A number of global thresholds can be set using the GTHRESH command outside the individual programs (the first letter G is optional, but should be used to avoid confusion with program specific THRESH cards). The syntax is

GTHRESH,key1=value1,key2=value2,...

key can be one of the following.

ZERO

Numerical zero (default 1.d-12)

ONEINT

Threshold for one-electron integrals (default 1.d-12, but not used at present)

TWOINT

Threshold for the neglect of two-electron integrals (default 1.d-12)

PREFAC

Threshold for test of prefactor in TWOINT (default 1.d-14)

LOCALI

Threshold for orbital localization (default 1.d-8)

EORDER

Threshold for reordering of orbital after localization (default 1.d-4)

ENERGY

Convergence threshold for energy (default 1.d-6)

GRADIENT

Convergence threshold for orbital gradient in MCSCF (default 1.d-2)

STEP

Convergence threshold for step length in MCSCF orbital optimization (default 1.d-3)

ORBITAL

Convergence threshold for orbital optimization in the SCF program (default 1.d-5).

CIVEC

Convergence threshold for CI coefficients in MCSCF and reference vector in CI (default 1.-d.5)

COEFF

Convergence threshold for coefficients in CI and CCSD
(default 1.d-4)

PRINTCI

Threshold for printing CI coefficients (default 0.05)

PUNCHCI

Threshold for punching CI coefficients (default 99 - no punch)

SYMTOL

Threshold for finding symmetry equivalent atoms (default 1.d-6)

GRADTOL

Threshold for symmetry in gradient (default 1.d-6).

THROVL

Threshold for smallest allowed eigenvalue of the overlap matrix (default 1.d-8)

THRORTH

Threshold for orthonormality check (default 1.d-8)