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 |
4.867000000000000e+00 |
4.867000000000000e+00 |
2.430000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 10 |
4.904000000000000e+00 |
4.904000000000000e+00 |
2.450000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 15 |
4.130000000000000e+00 |
4.130000000000000e+00 |
2.070000000000000e-01 |
0.000000000000000e+00 |
PASS |
| Partial charge 20 |
4.146000000000000e+00 |
4.146000000000000e+00 |
2.070000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 25 |
4.045000000000000e+00 |
4.045000000000000e+00 |
2.020000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 30 |
4.044000000000000e+00 |
4.064000000000000e+00 |
2.030000000000000e-02 |
-2.000000000000046e-02 |
PASS |
| Partial charge 35 |
5.971000000000000e+00 |
5.971000000000000e+00 |
2.990000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 40 |
9.820000000000000e-01 |
8.500000000000000e-01 |
4.250000000000000e-01 |
1.320000000000000e-01 |
PASS |
| Partial charge 45 |
1.007000000000000e+00 |
1.007000000000000e+00 |
5.030000000000000e-03 |
0.000000000000000e+00 |
PASS |
| Partial charge 50 |
9.970000000000000e-01 |
9.300000000000000e-01 |
4.650000000000000e-01 |
6.699999999999995e-02 |
PASS |
| Partial charge 55 |
9.960000000000000e-01 |
9.960000000000000e-01 |
4.980000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Partial charge 60 |
9.990000000000000e-01 |
9.990000000000000e-01 |
5.000000000000000e-02 |
0.000000000000000e+00 |
PASS |
| Total energy |
-3.026901548400000e+02 |
-3.026901574400000e+02 |
3.690000000000000e-05 |
2.600000016172999e-06 |
PASS |
| Eigenvalues sum |
-8.567973180000000e+01 |
-8.567974830000000e+01 |
3.740000000000000e-05 |
1.650000000097407e-05 |
PASS |
| Hartree energy |
3.356159324500000e+02 |
3.356159324500000e+02 |
1.680000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Ion-ion energy |
9.235785409000000e+01 |
9.235785409000000e+01 |
4.620000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Int[n*v_xc] |
-1.115287766900000e+02 |
-1.115287766900000e+02 |
5.580000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Exchange energy |
-7.459629826000000e+01 |
-7.459629826000000e+01 |
7.460000000000000e-13 |
0.000000000000000e+00 |
PASS |
| Correlation energy |
-1.068482310000000e+01 |
-1.068482310000000e+01 |
1.070000000000000e-13 |
1.776356839400250e-15 |
PASS |
| Kinetic energy |
1.740769719600000e+02 |
1.740769719600000e+02 |
8.700000000000000e-08 |
2.842170943040401e-14 |
PASS |
| External energy |
-8.194597804400000e+02 |
-8.194597804400000e+02 |
4.100000000000000e-07 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 10 |
-9.697380000000000e-01 |
-9.697380000000000e-01 |
4.850000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 20 |
-7.419380000000000e-01 |
-7.419370000000000e-01 |
3.710000000000000e-05 |
-1.000000000028756e-06 |
PASS |
| Eigenvalue 30 |
-5.529050000000000e-01 |
-5.529050000000000e-01 |
2.760000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 40 |
-3.948640000000000e-01 |
-3.948640000000000e-01 |
1.970000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 50 |
-3.264290000000000e-01 |
-3.264290000000000e-01 |
1.630000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 60 |
-2.699120000000000e-01 |
-2.699120000000000e-01 |
1.350000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 70 |
-2.299490000000000e-01 |
-2.299490000000000e-01 |
1.150000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 80 |
-1.842300000000000e-01 |
-1.842300000000000e-01 |
9.210000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Eigenvalue 90 |
-9.178799999999999e-02 |
-9.178800000000001e-02 |
9.179999999999999e-16 |
1.387778780781446e-17 |
PASS |
| Force 10 (x) |
3.640419160000000e-01 |
3.640419160000000e-01 |
1.820000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Force 10 (y) |
6.608518520000000e-03 |
6.608500000000001e-03 |
3.300000000000000e-06 |
1.851999999972348e-08 |
PASS |
| Force 10 (z) |
1.083145310000000e-01 |
1.083146030000000e-01 |
8.140000000000000e-08 |
-7.199999998985795e-08 |
PASS |
| Force 20 (x) |
-6.401304580000000e-03 |
-6.401304580000000e-03 |
3.200000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 20 (y) |
-1.023563820000000e-02 |
-1.023563820000000e-02 |
5.120000000000000e-10 |
1.734723475976807e-18 |
PASS |
| Force 20 (z) |
3.512599020000000e-02 |
3.512599020000001e-02 |
1.760000000000000e-09 |
-6.938893903907228e-18 |
PASS |
| Force 30 (x) |
2.632906840000000e-02 |
2.632907340000000e-02 |
1.230000000000000e-08 |
-5.000000004307115e-09 |
PASS |
| Force 30 (y) |
-5.333179920000000e-03 |
-5.333179919999999e-03 |
2.670000000000000e-11 |
-8.673617379884035e-19 |
PASS |
| Force 30 (z) |
1.827148490000000e-01 |
1.827148490000000e-01 |
9.139999999999999e-09 |
0.000000000000000e+00 |
PASS |
| Force 40 (x) |
-9.567471090000000e-02 |
-9.567471090000002e-02 |
4.780000000000000e-09 |
1.387778780781446e-17 |
PASS |
| Force 40 (y) |
-1.404002580000000e-03 |
-1.404001135000000e-03 |
1.260000000000000e-08 |
-1.444999999863916e-09 |
PASS |
| Force 40 (z) |
-1.089299460000000e-01 |
-1.089299460000000e-01 |
5.450000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 50 (x) |
-3.597745890000000e-03 |
-3.597736220000000e-03 |
3.330000000000000e-08 |
-9.669999999958184e-09 |
PASS |
| Force 50 (y) |
-2.443862080000000e-03 |
-2.443862080000000e-03 |
1.220000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Force 50 (z) |
6.485598970000001e-02 |
6.485607835000000e-02 |
1.180000000000000e-07 |
-8.864999999358414e-08 |
PASS |
| Force 60 (x) |
-1.204824180000000e-01 |
-1.204824180000000e-01 |
6.020000000000000e-09 |
0.000000000000000e+00 |
PASS |
| Force 60 (y) |
-8.694939080000000e-04 |
-8.694996270000000e-04 |
1.600000000000000e-08 |
5.719000000024670e-09 |
PASS |
| Force 60 (z) |
5.919581840000000e-02 |
5.919581840000000e-02 |
2.960000000000000e-09 |
0.000000000000000e+00 |
PASS |