|
NONE | | No freezing of auxiliary function sets is performed. |
|
CUSP | | Auxiliary function sets with exponents above 1000 are
frozen. |
|
CORE | | Auxiliary function sets with exponents above 100 are
frozen. |
|
VALENCE | | Auxiliary function sets with exponents above 1 are
frozen. |
|
TOL=Real | | User-defined tolerance for auxiliary function
freezing. |
This keyword freezes the coefficients of auxiliary function sets with exponents
above the given threshold to their free (spherical) atom values. This technique
usually improves SCF convergence but at the cost of possibly unreliable results.
Thus, careful testing is required.