| MAX_ITER | |
| MAX_ITER 50 | |
| Maximum number of iterations for optimization | |
| This optional keyword expects an integer. Default value: 200 | |
| EPS_SCF | |
| EPS_SCF 1.e-10 | |
| Convergence criterion for SCF | |
| This optional keyword expects a real. Default value: 9.9999999999999995E-07 | |
| DAMPING | |
| DAMPING 0.4 | |
| Damping parameter for extrapolation method | |
| This optional keyword expects a real. Default value: 4.0000000000000002E-01 | |
| EPS_DIIS | |
| EPS_DIIS 0.01 | |
| Starting DIIS method at convergence to EPS_DIIS | |
| This optional keyword expects a real. Default value: 1.0000000000000000E+04 | |
| N_DIIS | |
| N_DIIS 6 | |
| Maximum number of DIIS vectors | |
| This optional keyword expects an integer. Default value: 5 |