Input 06-h2o_pol_lr.01_gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Space group |
2.500000000000000e+01 |
2.500000000000000e+01 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| No. of symmetries |
4.000000000000000e+00 |
4.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.720893825000000e+01 |
-1.720893825000000e+01 |
8.600000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 1 |
-9.079790000000000e-01 |
-9.079790000000000e-01 |
4.540000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Dipole x |
-6.215410000000000e-16 |
-1.355400000000000e-15 |
5.000000000000000e-15 |
7.338589999999999e-16 |
PASS |
| Dipole y |
7.648090000000000e-01 |
7.648090000000000e-01 |
3.820000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Dipole z |
-3.775730000000000e-16 |
1.292680000000000e-14 |
2.300000000000000e-14 |
-1.330437300000000e-14 |
PASS |