Input 14-fullerene_unpacked.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 |
-3.184210511800000e+02 |
-3.184209376000000e+02 |
1.300000000000000e-04 |
-1.135800000042764e-04 |
PASS |
Ion-ion energy |
3.706617719650000e+03 |
3.706617719650000e+03 |
1.850000000000000e-07 |
0.000000000000000e+00 |
PASS |
Eigenvalues sum |
-6.846068999000001e+01 |
-6.846060093000000e+01 |
1.320000000000000e-04 |
-8.906000000763470e-05 |
PASS |
Hartree energy |
3.988936437130000e+03 |
3.988936413230000e+03 |
2.750000000000000e-05 |
2.390000008745119e-05 |
PASS |
Int[n*v_xc] |
-1.376143171600000e+02 |
-1.376143173200000e+02 |
3.120000000000000e-06 |
1.600000132384594e-07 |
PASS |
Exchange energy |
-9.198630446000000e+01 |
-9.198630448000000e+01 |
2.160000000000000e-06 |
2.000000165480742e-08 |
PASS |
Correlation energy |
-1.326965642000000e+01 |
-1.326965642500000e+01 |
9.350000000000000e-08 |
5.000000413701855e-09 |
PASS |
Kinetic energy |
2.253708489800000e+02 |
2.253708492800000e+02 |
1.270000000000000e-05 |
-3.000000106112566e-07 |
PASS |
External energy |
-8.134090048160000e+03 |
-8.134090046159999e+03 |
5.510000000000000e-05 |
-2.000000677071512e-06 |
PASS |
Eigenvalue 10 |
-6.567760000000000e-01 |
-6.567760000000000e-01 |
3.280000000000000e-05 |
0.000000000000000e+00 |
PASS |
Eigenvalue 20 |
-5.725500000000000e-01 |
-5.725500000000000e-01 |
2.860000000000000e-04 |
0.000000000000000e+00 |
PASS |
Eigenvalue 30 |
-5.056710000000000e-01 |
-5.056710000000000e-01 |
2.530000000000000e-05 |
0.000000000000000e+00 |
PASS |
Eigenvalue 40 |
-3.932440000000000e-01 |
-3.932440000000000e-01 |
1.970000000000000e-05 |
0.000000000000000e+00 |
PASS |
Eigenvalue 50 |
-2.963710000000000e-01 |
-2.963710000000000e-01 |
1.480000000000000e-05 |
0.000000000000000e+00 |
PASS |
Eigenvalue 60 |
-2.250330000000000e-01 |
-2.250330000000000e-01 |
1.130000000000000e-05 |
0.000000000000000e+00 |
PASS |
Eigenvalue 70 |
-1.692220000000000e-01 |
-1.692220000000000e-01 |
8.460000000000000e-06 |
0.000000000000000e+00 |
PASS |
Eigenvalue 80 |
-1.584150000000000e-01 |
-1.584150000000000e-01 |
7.920000000000000e-06 |
0.000000000000000e+00 |
PASS |
Eigenvalue 90 |
-7.920300000000000e-02 |
-7.920300000000001e-02 |
3.960000000000000e-05 |
1.387778780781446e-17 |
PASS |
Eigenvalue 100 |
-6.397899999999999e-02 |
-6.397899999999999e-02 |
3.200000000000000e-05 |
0.000000000000000e+00 |
PASS |
Eigenvalue 110 |
7.530000000000000e-03 |
7.530000000000000e-03 |
3.770000000000000e-04 |
0.000000000000000e+00 |
PASS |
Eigenvalue 120 |
5.821000000000000e-02 |
5.821050000000000e-02 |
5.500000000000000e-07 |
-5.000000000005000e-07 |
PASS |
Eigenvalue 130 |
1.988170000000000e-01 |
1.988170000000000e-01 |
9.940000000000000e-06 |
0.000000000000000e+00 |
PASS |