Input 31-acetylene_b3lyp.01-gs.inp
Commits >
Commit 3186a8a51be7ad5a27ccff6e8e2901df0a16a559 >
Run GCI_foss_mpi_autotools: [foss2023a-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 | -1.333939718000000e+01 | -1.333939704000000e+01 | 1.600000000000000e-07 | -1.399999991491541e-07 | PASS |
| Ion-ion energy | 1.315759358000000e+01 | 1.315759358000000e+01 | 6.579999999999999e-08 | 1.776356839400250e-15 | PASS |
| Eigenvalues sum | -4.815992850000000e+00 | -4.815992680000000e+00 | 2.410000000000000e-07 | -1.699999998550084e-07 | PASS |
| Hartree energy | 2.266259840000000e+01 | 2.266259827000000e+01 | 1.430000000000000e-07 | 1.300000000981072e-07 | PASS |
| Int[n*v_xc] | -4.369494450000000e+00 | -4.369494435000000e+00 | 2.180000000000000e-08 | -1.500000035292715e-08 | PASS |
| Exchange energy | -7.529563100000000e-01 | -7.529563100000000e-01 | 3.760000000000000e-07 | 0.000000000000000e+00 | PASS |
| Correlation energy | -3.387894230000000e+00 | -3.387894220000000e+00 | 1.690000000000000e-07 | -9.999999939225290e-09 | PASS |
| Kinetic energy | 9.517203660000000e+00 | 9.517203609999999e+00 | 4.760000000000000e-07 | 5.000000058430487e-08 | PASS |
| External energy | -5.378298571000000e+01 | -5.378298553000000e+01 | 2.690000000000000e-07 | -1.799999935769847e-07 | PASS |
| Eigenvalue 1 | -7.571590000000000e-01 | -7.571610000000000e-01 | 3.790000000000000e-05 | 1.999999999946489e-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 | 2.810900000000000e-02 | 2.811100000000000e-02 | 1.410000000000000e-05 | -2.000000000005470e-06 | PASS |
| Eigenvalue 7 | 2.810900000000000e-02 | 2.811100000000000e-02 | 1.410000000000000e-05 | -2.000000000005470e-06 | PASS |