Input 18-mgga.04-ncbr.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
6.950000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Total energy |
-6.747299080000000e+00 |
-6.747300000000001e+00 |
3.370000000000000e-03 |
9.200000006259756e-07 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.994546900000000e+00 |
-2.994546900000000e+00 |
1.500000000000000e-07 |
4.440892098500626e-16 |
PASS |
| Hartree energy |
4.615012500000000e+00 |
4.615012500000000e+00 |
2.310000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-3.029259570000000e+00 |
-3.029259710000000e+00 |
1.510000000000000e-07 |
1.400000004814217e-07 |
PASS |
| Exchange energy |
-2.166997910000000e+00 |
-2.166997910000000e+00 |
2.170000000000000e-14 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
1.076386193000000e+01 |
1.076386193000000e+01 |
1.080000000000000e-13 |
-1.776356839400250e-15 |
PASS |
| External energy |
-1.995917692000000e+01 |
-1.995917692000000e+01 |
2.000000000000000e-13 |
-3.552713678800501e-15 |
PASS |
| Eigenvalue [1] |
-1.497273000000000e+00 |
-1.497269000000000e+00 |
7.490000000000000e-06 |
-4.000000000115023e-06 |
PASS |