Geometric optimization criteria


GNORM "RMS GRADIENT = n.nn IS LESS THAN CUTOFF = m.mm"

Defined in:
EF
Default value:
1.0
Basic test:
The calculated GNORM is less than that defined by GNORM .


TOLERX "Test on X Satisfied"

Defined in:
     FLEPO

Default value:
0.0001 Ångstroms
Basic test:
The projected change in geometry is less than TOLERX Ångstroms.
Exception:
If GNORM is specified, the TOLERX test is not used.


DELHOF "Herbert's Test Satisfied"

Defined in:
FLEPO
Default value:
0.001
Basic test:
The projected change in geometry is less than DELHOF kcals/mol.
Exception:
If GNORM  is specified, the DELHOF test is not used.


TOLERG "Test on Gradient Satisfied"

Defined in:
FLEPO
Default value:
1.0
Basic test:
The gradient norm in kcals/mol/Ångstrom is less than TOLERG multiplied by the square root of the number of coordinates to be optimized.
Exceptions:
 


TOLERF "Heat of Formation Test Satisfied"

Defined in:
FLEPO
Default value:
0.002 kcal/mol
Basic test:
The calculated heats of formation on two successive cycles differ by less than TOLERF.
Exception:
If GNORM  is specified, the TOLERF test is not used.
Secondary tests:
For the TOLERG, TOLERF, and TOLERX tests, a second test in which no individual component of the gradient should be larger than TOLERG must be satisfied.
Other tests:
If, after the TOLERG, TOLERF, or TOLERX test has been satisfied three consecutive times the heat of formation has dropped by less than 0.3kcal/mol, then the optimization is stopped.


TOL2

Defined in:
POWSQ
Default value:
0.4
Basic test:
The absolute value of the largest component of the gradient is less than TOL2
Exceptions:
 


TOLS1

Defined in:
NLLSQ
Default value:
0.000 000 000 001
Basic test:
The square of the ratio of the projected change in the geometry to the actual geometry is less than TOLS1.
Name:
<none>
Defined in:
NLLSQ
Default value:
0.2
Basic test:
Every component of the gradient is less than 0.2.