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 |
-1.561442994500000e+02 |
-1.561442994500000e+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 |
-3.863319188000000e+01 |
-3.863319188000000e+01 |
1.930000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
1.205215187200000e+02 |
1.205215187200000e+02 |
1.210000000000000e-12 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-5.368034611000000e+01 |
-5.368034611000000e+01 |
2.680000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-4.739973463000000e+01 |
-4.739973463000000e+01 |
2.370000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-3.270200330000000e+00 |
-3.270200700000000e+00 |
1.640000000000000e-06 |
3.699999999717818e-07 |
PASS |
| Kinetic energy |
9.127824302000001e+01 |
9.127824302000001e+01 |
4.560000000000000e-07 |
0.000000000000000e+00 |
PASS |
| External energy |
-3.172741376500000e+02 |
-3.172741376500000e+02 |
1.590000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1up] |
-1.465031700000000e+01 |
-1.465033000000000e+01 |
7.330000000000001e-05 |
1.300000000092894e-05 |
PASS |
| Occupation [1up] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [1dn] |
-1.170859000000000e+01 |
-1.170859000000000e+01 |
5.850000000000000e-05 |
1.776356839400250e-15 |
PASS |
| Occupation [1dn] |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2up] |
-6.137143000000000e+00 |
-6.137143000000000e+00 |
3.070000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [2up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [2dn] |
-3.481133000000000e+00 |
-3.481130000000000e+00 |
1.740000000000000e-04 |
-2.999999999531155e-06 |
PASS |
| Occupation [2dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3up] |
-6.137143000000000e+00 |
-6.137143000000000e+00 |
3.070000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Occupation [3up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [3dn] |
-3.481133000000000e+00 |
-3.481130000000000e+00 |
1.740000000000000e-04 |
-2.999999999531155e-06 |
PASS |
| Occupation [3dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4up] |
-6.137142000000000e+00 |
-6.137143000000000e+00 |
3.070000000000000e-05 |
1.000000000139778e-06 |
PASS |
| Occupation [4up] |
6.666670000000000e-01 |
6.666670000000000e-01 |
3.330000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue [4dn] |
-3.481133000000000e+00 |
-3.481130000000000e+00 |
1.740000000000000e-04 |
-2.999999999531155e-06 |
PASS |
| Occupation [4dn] |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |