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 |
-2.092983575000000e+01 |
-2.092987250000000e+01 |
4.040000000000000e-05 |
3.674999999958573e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-5.492207710000000e+00 |
-5.492221640000000e+00 |
1.530000000000000e-05 |
1.393000000060596e-05 |
PASS |
| Hartree energy |
1.818362692000000e+01 |
1.818364180000000e+01 |
1.640000000000000e-05 |
-1.488000000193779e-05 |
PASS |
| Int[n*v_xc] |
-6.192114930000000e+00 |
-6.192099470000000e+00 |
1.880000000000000e-05 |
-1.546000000018921e-05 |
PASS |
| Exchange energy |
-3.446116060000000e+00 |
-3.446109045000000e+00 |
8.700000000000000e-06 |
-7.014999999999105e-06 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
7.918629180000000e+00 |
7.918725559999999e+00 |
1.060000000000000e-04 |
-9.637999999956293e-05 |
PASS |
| External energy |
-4.358598243000000e+01 |
-4.358613096000001e+01 |
1.630000000000000e-04 |
1.485300000041434e-04 |
PASS |
| Eigenvalue 1 |
-1.069511000000000e+00 |
-1.069520000000000e+00 |
5.350000000000000e-05 |
8.999999999925734e-06 |
PASS |
| Eigenvalue 2 |
-5.610849999999999e-01 |
-5.610860000000000e-01 |
2.810000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 3 |
-5.606870000000000e-01 |
-5.606880000000000e-01 |
2.800000000000000e-05 |
9.999999999177334e-07 |
PASS |
| Eigenvalue 4 |
-5.548200000000000e-01 |
-5.548210000000000e-01 |
2.770000000000000e-05 |
1.000000000028756e-06 |
PASS |