Input 10-vdw_d3_dna.01-gs_novdw.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| SCF convergence |
1.000000000000000e+00 |
1.000000000000000e+00 |
1.000000000000000e-15 |
0.000000000000000e+00 |
PASS |
| van der Waals energy |
0.000000000000000e+00 |
0.000000000000000e+00 |
1.000000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Partial charge 5 |
4.865000000000000e+00 |
4.867000000000000e+00 |
2.430000000000000e-02 |
-1.999999999999780e-03 |
PASS |
| Partial charge 10 |
4.905000000000000e+00 |
4.904000000000000e+00 |
2.450000000000000e-02 |
1.000000000000334e-03 |
PASS |
| Partial charge 15 |
4.131000000000000e+00 |
4.130000000000000e+00 |
2.070000000000000e-01 |
1.000000000000334e-03 |
PASS |
| Partial charge 20 |
4.145000000000000e+00 |
4.146000000000000e+00 |
2.070000000000000e-02 |
-1.000000000000334e-03 |
PASS |
| Partial charge 25 |
4.046000000000000e+00 |
4.045000000000000e+00 |
2.020000000000000e-02 |
1.000000000000334e-03 |
PASS |
| Partial charge 30 |
4.048000000000000e+00 |
4.064000000000000e+00 |
2.030000000000000e-02 |
-1.600000000000001e-02 |
PASS |
| Partial charge 35 |
5.973000000000000e+00 |
5.971000000000000e+00 |
2.990000000000000e-02 |
1.999999999999780e-03 |
PASS |
| Partial charge 40 |
9.830000000000000e-01 |
8.500000000000000e-01 |
4.250000000000000e-01 |
1.330000000000000e-01 |
PASS |
| Partial charge 45 |
1.006000000000000e+00 |
1.007000000000000e+00 |
5.030000000000000e-03 |
-9.999999999998899e-04 |
PASS |
| Partial charge 50 |
9.960000000000000e-01 |
9.300000000000000e-01 |
4.650000000000000e-01 |
6.599999999999995e-02 |
PASS |
| Partial charge 55 |
9.960000000000000e-01 |
9.960000000000000e-01 |
4.980000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 60 |
9.980000000000000e-01 |
9.990000000000000e-01 |
5.000000000000000e-02 |
-1.000000000000001e-03 |
PASS |
| Total energy |
-3.026891704300000e+02 |
-3.026891704300000e+02 |
1.510000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalues sum |
-8.567961603000001e+01 |
-8.567961603000001e+01 |
4.280000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Hartree energy |
3.356150093300000e+02 |
3.356150093300000e+02 |
1.680000000000000e-07 |
5.684341886080801e-14 |
PASS |
| Ion-ion energy |
9.235785409000000e+01 |
9.235785409000000e+01 |
4.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-1.115285514900000e+02 |
-1.115285514900000e+02 |
5.580000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-7.459613593000000e+01 |
-7.459613593000000e+01 |
3.730000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.068481472000000e+01 |
-1.068481469000000e+01 |
5.340000000000000e-08 |
-3.000000070585429e-08 |
PASS |
| Kinetic energy |
1.740758283700000e+02 |
1.740758283700000e+02 |
8.700000000000000e-08 |
2.842170943040401e-14 |
PASS |
| External energy |
-8.194568960900000e+02 |
-8.194568960900001e+02 |
4.100000000000000e-07 |
1.136868377216160e-13 |
PASS |
| Eigenvalue 10 |
-9.697430000000000e-01 |
-9.697380000000000e-01 |
4.850000000000000e-05 |
-5.000000000032756e-06 |
PASS |
| Eigenvalue 20 |
-7.419390000000000e-01 |
-7.419370000000000e-01 |
3.710000000000000e-05 |
-2.000000000057511e-06 |
PASS |
| Eigenvalue 30 |
-5.529040000000000e-01 |
-5.529050000000000e-01 |
2.760000000000000e-05 |
1.000000000028756e-06 |
PASS |
| Eigenvalue 40 |
-3.948620000000000e-01 |
-3.948640000000000e-01 |
1.970000000000000e-05 |
2.000000000002000e-06 |
PASS |
| Eigenvalue 50 |
-3.264270000000000e-01 |
-3.264290000000000e-01 |
1.630000000000000e-05 |
2.000000000002000e-06 |
PASS |
| Eigenvalue 60 |
-2.699120000000000e-01 |
-2.699120000000000e-01 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 70 |
-2.299470000000000e-01 |
-2.299490000000000e-01 |
1.150000000000000e-05 |
1.999999999974245e-06 |
PASS |
| Eigenvalue 80 |
-1.842290000000000e-01 |
-1.842300000000000e-01 |
9.210000000000000e-05 |
1.000000000001000e-06 |
PASS |
| Eigenvalue 90 |
-9.178799999999999e-02 |
-9.178800000000001e-02 |
9.179999999999999e-16 |
1.387778780781446e-17 |
PASS |
| Force 10 (x) |
3.640692870000000e-01 |
3.640692870000000e-01 |
1.820000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 10 (y) |
6.609468320000000e-03 |
6.608500000000001e-03 |
3.300000000000000e-06 |
9.683199999992176e-07 |
PASS |
| Force 10 (z) |
1.083300730000000e-01 |
1.083300730000000e-01 |
5.420000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 20 (x) |
-6.397642970000000e-03 |
-6.397642970000001e-03 |
3.200000000000000e-10 |
8.673617379884035e-19 |
PASS |
| Force 20 (y) |
-1.023561170000000e-02 |
-1.023561170000000e-02 |
5.120000000000000e-10 |
1.734723475976807e-18 |
PASS |
| Force 20 (z) |
3.513080620000000e-02 |
3.513080620000000e-02 |
1.760000000000000e-09 |
6.938893903907228e-18 |
PASS |
| Force 30 (x) |
2.632988580000000e-02 |
2.632988580000000e-02 |
1.320000000000000e-09 |
-3.469446951953614e-18 |
PASS |
| Force 30 (y) |
-5.333303450000000e-03 |
-5.333303460000000e-03 |
2.670000000000000e-10 |
9.999999960041972e-12 |
PASS |
| Force 30 (z) |
1.827261130000000e-01 |
1.827261120000000e-01 |
9.139999999999999e-09 |
9.999999994736442e-10 |
PASS |
| Force 40 (x) |
-9.568152420000001e-02 |
-9.568152420000001e-02 |
4.780000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 40 (y) |
-1.404087460000000e-03 |
-1.404087460000000e-03 |
7.020000000000000e-11 |
0.000000000000000e+00 |
PASS |
| Force 40 (z) |
-1.089377460000000e-01 |
-1.089377000000000e-01 |
5.450000000000000e-07 |
-4.600000000354321e-08 |
PASS |
| Force 50 (x) |
-3.597681370000000e-03 |
-3.597681370000000e-03 |
1.800000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 50 (y) |
-2.444002490000000e-03 |
-2.444002490000000e-03 |
1.220000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 50 (z) |
6.486109960000000e-02 |
6.486109960000001e-02 |
3.240000000000000e-15 |
-1.387778780781446e-17 |
PASS |
| Force 60 (x) |
-1.204952410000000e-01 |
-1.204952410000000e-01 |
6.020000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 60 (y) |
-8.694969440000000e-04 |
-8.694996270000000e-04 |
1.600000000000000e-08 |
2.683000000012863e-09 |
PASS |
| Force 60 (z) |
5.919971990000000e-02 |
5.919971990000000e-02 |
2.960000000000000e-09 |
0.000000000000000e+00 |
PASS |