Input 07-sic.02-scdm.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
2.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Total energy |
-2.092812302000000e+01 |
-2.092809110000000e+01 |
4.390000000000000e-05 |
-3.192000000140638e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.491549150000000e+00 |
-5.491537399999999e+00 |
1.870000000000000e-05 |
-1.175000000053217e-05 |
PASS |
| Hartree energy |
1.818234507000000e+01 |
1.818233000000000e+01 |
9.090000000000000e-05 |
1.506999999989489e-05 |
PASS |
| Int[n*v_xc] |
-6.191487730000000e+00 |
-6.191502320000000e+00 |
1.780000000000000e-05 |
1.458999999925936e-05 |
PASS |
| Exchange energy |
-3.445716530000000e+00 |
-3.445722830000000e+00 |
9.010000000000000e-06 |
6.299999999903605e-06 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.925537500000000e+00 |
7.925444940000000e+00 |
1.020000000000000e-04 |
9.255999999968623e-05 |
PASS |
| External energy |
-4.359028773000000e+01 |
-4.359014637000000e+01 |
1.550000000000000e-04 |
-1.413600000006454e-04 |
PASS |
| Eigenvalue 1 |
-1.070272000000000e+00 |
-1.070268000000000e+00 |
5.500000000000000e-06 |
-3.999999999892978e-06 |
PASS |
| Eigenvalue 2 |
-5.607150000000000e-01 |
-5.607150000000000e-01 |
2.800000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 3 |
-5.603170000000000e-01 |
-5.603170000000000e-01 |
2.800000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 4 |
-5.544700000000000e-01 |
-5.544700000000000e-01 |
2.770000000000000e-04 |
0.000000000000000e+00 |
PASS |