SCF¶
Keywords of the SCF input block
| Keyword | Format | Description | Default |
|---|---|---|---|
ConvTol |
double |
Convergence tolerance for the max.-abs. value of the orbital gradient. | 1e-5 |
MaxIter |
integer |
The maximum number of iterations during the SCF procedure. | 75 |
SCFConverger |
string |
Method for converging the calculation. | fixedpoint_iter |
SCFType |
string |
Defines the type of SCF calculation. Available options: RHF, UHF, |
RHF |