Input 11-isotopes.01-deuterium.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 |
-4.575307400000000e-01 |
-4.575421500000000e-01 |
3.000000000000000e-05 |
1.140999999998948e-05 |
PASS |
| Ion-ion energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-2.326897900000000e-01 |
-2.327056100000000e-01 |
3.000000000000000e-05 |
1.581999999999972e-05 |
PASS |
| Hartree energy |
2.955534000000000e-01 |
2.955485500000000e-01 |
3.000000000000000e-05 |
4.850000000000687e-06 |
PASS |
| Int[n*v_xc] |
-3.260452100000000e-01 |
-3.260430200000000e-01 |
3.000000000000000e-05 |
-2.189999999957504e-06 |
PASS |
| Exchange energy |
-2.407193800000000e-01 |
-2.407176500000000e-01 |
3.000000000000000e-05 |
-1.730000000005338e-06 |
PASS |
| Correlation energy |
-1.461338000000000e-02 |
-1.461337000000000e-02 |
3.000000000000000e-05 |
-9.999999999940612e-09 |
PASS |
| Kinetic energy |
4.517783100000000e-01 |
4.517727100000000e-01 |
3.000000000000000e-05 |
5.599999999994498e-06 |
PASS |
| External energy |
-9.495297100000000e-01 |
-9.495306200000000e-01 |
3.000000000000000e-05 |
9.100000000206165e-07 |
PASS |
| Eigenvalue 1 |
-2.326900000000000e-01 |
-2.327060000000000e-01 |
3.000000000000000e-05 |
1.599999999998825e-05 |
PASS |
| mass |
3.671480000000000e+03 |
3.671480000000000e+03 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| z |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| z valence |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| l max |
1.000000000000000e+00 |
1.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| l loc |
-1.000000000000000e+00 |
-1.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| kbc |
2.000000000000000e+00 |
2.000000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| rcmax |
1.580000000000000e+00 |
1.580000000000000e+00 |
3.000000000000000e-05 |
0.000000000000000e+00 |
PASS |
| potential r 2 |
1.000000000000000e-02 |
1.000000000000000e-02 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 2 |
-1.802641630000000e+00 |
-1.802641630000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential r 50 |
4.900000000000000e-01 |
4.900000000000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 50 |
-8.146903620000000e-01 |
-8.146903620000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential r 100 |
9.900000000000000e-01 |
9.900000000000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 100 |
-1.131483340000000e-01 |
-1.131483340000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential r 200 |
1.990000000000000e+00 |
1.990000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 200 |
-1.027474790000000e-03 |
-1.027474790000000e-03 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential r 300 |
2.990000000000000e+00 |
2.990000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 300 |
-1.951963980000000e-06 |
-1.951963980000000e-06 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential r 400 |
3.990000000000000e+00 |
3.990000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| potential value 400 |
0.000000000000000e+00 |
0.000000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector r 2 |
1.000000000000000e-02 |
1.000000000000000e-02 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 2 |
1.234826190000000e+01 |
1.234826190000000e+01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 2 |
-2.295622550000000e-01 |
-2.295622550000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector r 50 |
4.900000000000000e-01 |
4.900000000000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 50 |
3.298706730000000e-01 |
3.298706730000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 50 |
-2.055923310000000e+00 |
-2.055923310000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector r 100 |
9.900000000000000e-01 |
9.900000000000000e-01 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 100 |
7.300543789999999e-04 |
7.300543789999999e-04 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 100 |
7.185828690000000e-02 |
7.185828690000000e-02 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector r 200 |
1.990000000000000e+00 |
1.990000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 200 |
1.073708180000000e-06 |
1.073708180000000e-06 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 200 |
-1.217755350000000e-06 |
-1.217755350000000e-06 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector r 300 |
2.990000000000000e+00 |
2.990000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 300 |
0.000000000000000e+00 |
0.000000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 300 |
0.000000000000000e+00 |
0.000000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector r 400 |
3.990000000000000e+00 |
3.990000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 400 |
0.000000000000000e+00 |
0.000000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |
| projector value 400 |
0.000000000000000e+00 |
0.000000000000000e+00 |
7.000000000000000e-06 |
0.000000000000000e+00 |
PASS |