Input 31-acetylene_b3lyp.01-gs.inp
Commits >
Commit 045d20dc05e1b42e239243cb04e8ce4d1aad770d >
Run foss_cmake: [foss2023a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -1.333939330000000e+01 | -1.333939704000000e+01 | 4.070000000000000e-07 | 3.740000002139254e-06 | FAIL |
| Ion-ion energy | 1.315759358000000e+01 | 1.315759358000000e+01 | 6.579999999999999e-08 | 1.776356839400250e-15 | PASS |
| Eigenvalues sum | -4.815988330000000e+00 | -4.815992680000000e+00 | 4.620000000000000e-07 | 4.350000000208354e-06 | FAIL |
| Hartree energy | 2.266259512000000e+01 | 2.266259827000000e+01 | 3.630000000000000e-07 | -3.150000001284070e-06 | FAIL |
| Exchange energy | -7.529562100000000e-01 | -7.529563100000000e-01 | 3.760000000000000e-07 | 9.999999994736442e-08 | PASS |
| Int[n*v_xc] | -4.369493840000000e+00 | -4.369494400000001e+00 | 2.180000000000000e-06 | 5.600000010375084e-07 | PASS |
| Correlation energy | -3.387893770000000e+00 | -3.387894220000000e+00 | 1.690000000000000e-07 | 4.500000003737625e-07 | FAIL |
| Kinetic energy | 9.517200989999999e+00 | 9.517203609999999e+00 | 4.760000000000000e-07 | -2.620000000064238e-06 | FAIL |
| External energy | -5.378298033000000e+01 | -5.378298553000000e+01 | 6.930000000000000e-07 | 5.200000003924288e-06 | FAIL |
| Eigenvalue 1 | -7.571580000000000e-01 | -7.571610000000000e-01 | 3.790000000000000e-05 | 2.999999999975245e-06 | PASS |
| Eigenvalue 2 | -5.680350000000000e-01 | -5.680350000000000e-01 | 2.840000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 3 | -4.847320000000000e-01 | -4.847150000000000e-01 | 2.420000000000000e-05 | -1.699999999998925e-05 | PASS |
| Eigenvalue 4 | -2.990350000000000e-01 | -2.990300000000000e-01 | 1.500000000000000e-04 | -4.999999999977245e-06 | PASS |
| Eigenvalue 5 | -2.990350000000000e-01 | -2.990300000000000e-01 | 1.500000000000000e-04 | -4.999999999977245e-06 | PASS |
| Eigenvalue 6 | 2.811000000000000e-02 | 2.811100000000000e-02 | 1.410000000000000e-05 | -1.000000000004470e-06 | PASS |
| Eigenvalue 7 | 2.811000000000000e-02 | 2.811100000000000e-02 | 1.410000000000000e-05 | -1.000000000004470e-06 | PASS |