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TDXRMS
N
The value of the RMS coordinate displacement convergence threshold. It defines the
third of the five convergence tests. The RMS displacement should be less than
TDXRMS. (Default is 15.0*OPTTOL of $STATPT)
TGMAX
N
The threshold value for the maximum primitive component of the gradient of the
Lagrange function. It defines the fourth of the five convergence tests. The
component of the gradient along each primitive coordinate should be less than
TGMAX. (Default is 5.0*OPTTOL of $STATPT)
TGRMS
N
The threshold value for the RMS gradient of the Lagrange function. It defines the
last of the five convergence tests. The RMS gradient should be less than TGRMS.
(Default is 3.0*OPTTOL of $STATPT)
STPSIZ
N
The maximum permissible RMS length of the geometry update step in Bohr.
(Default is 0.05)
DEMAX
N
The maximum permissible change of the Lagrange function on every geometry
update step (in Hartree). As the change in the Lagrange function can only be
estimated, DEMAX is applied to this estimate instead of to the actual but unknown
change. (Default is 0.03)
RESET
N
Parameter controlling whether and when to reset the current approximation to the
Hessian of the Lagrange function. A reset is performed automatically using the value
of RESET in some internal consistency checks. The default value for reset is 10.0.
Smaller values will reset the approximate Hessian more often. To disable resetbased tests, specify RESET= –1.0. A disabled reset can result in either negative or
positive effects on the convergence.
LSTART
N
Provides the initial value for Lagrange multiplier λ. A value of 0.0 instructs Firefly
to automatically compute a starting approximation to λ rather than to use a user's
input. This parameter can be used to facilitate restart of CONIC runs. (Default is
0.0)
LMAX
N
The upper bound on the absolute value of the Lagrange multiplier λ: |λ| ≤ LMAX.
(Default is 3.0)