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6.11 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)



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