Input 14-carbon_dojo_psp8.01-gs.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Total energy |
-1.561430137700000e+02 |
-1.561430137700000e+02 |
7.810000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-3.863362481000000e+01 |
-3.863362481000000e+01 |
1.930000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.205197287800000e+02 |
1.205197287800000e+02 |
6.030000000000000e-08 |
-1.421085471520200e-14 |
PASS |
| Int[n*v_xc] |
-5.367948343000000e+01 |
-5.367948343000000e+01 |
2.680000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-4.739893225000000e+01 |
-4.739893224999999e+01 |
2.370000000000000e-07 |
-7.105427357601002e-15 |
PASS |
| Correlation energy |
-3.270211360000000e+00 |
-3.270211360000000e+00 |
1.640000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Kinetic energy |
9.127189713000000e+01 |
9.127189713500000e+01 |
5.500000000000000e-09 |
-5.000003966415534e-09 |
PASS |
| External energy |
-3.172654972600000e+02 |
-3.172654972600000e+02 |
1.590000000000000e-07 |
-5.684341886080801e-14 |
PASS |
| Eigenvalue [1up] |
-1.465076300000000e+01 |
-1.465076300000000e+01 |
7.330000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1dn] |
-1.170905300000000e+01 |
-1.170905300000000e+01 |
5.850000000000000e-06 |
-1.776356839400250e-15 |
PASS |
| Occupation [1dn] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2up] |
-6.136905000000000e+00 |
-6.136905000000000e+00 |
3.070000000000000e-05 |
8.881784197001252e-16 |
PASS |
| Occupation [2up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2dn] |
-3.480993000000000e+00 |
-3.480993000000000e+00 |
1.740000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [2dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3up] |
-6.136905000000000e+00 |
-6.136905000000000e+00 |
3.070000000000000e-05 |
8.881784197001252e-16 |
PASS |
| Occupation [3up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3dn] |
-3.480993000000000e+00 |
-3.480993000000000e+00 |
1.740000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [3dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4up] |
-6.136905000000000e+00 |
-6.136905000000000e+00 |
3.070000000000000e-05 |
8.881784197001252e-16 |
PASS |
| Occupation [4up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4dn] |
-3.480993000000000e+00 |
-3.480993000000000e+00 |
1.740000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [4dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |