Input 31-acetylene_b3lyp.01-gs.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_mpi_omp_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 -1.333939738000000e+01 -1.333939704000000e+01 4.070000000000000e-07 -3.399999979336599e-07 PASS
Ion-ion energy 1.315759358000000e+01 1.315759358000000e+01 6.579999999999999e-08 1.776356839400250e-15 PASS
Eigenvalues sum -4.815993060000000e+00 -4.815992680000000e+00 4.620000000000000e-07 -3.800000003550963e-07 PASS
Hartree energy 2.266259857000000e+01 2.266259827000000e+01 3.630000000000000e-07 2.999999999531155e-07 PASS
Exchange energy -7.529563200000000e-01 -7.529563100000000e-01 3.760000000000000e-07 -1.000000005024759e-08 PASS
Int[n*v_xc] -4.369494510000000e+00 -4.369494400000001e+00 2.180000000000000e-06 -1.099999993314782e-07 PASS
Correlation energy -3.387894280000000e+00 -3.387894220000000e+00 1.690000000000000e-07 -5.999999963535174e-08 PASS
Kinetic energy 9.517203940000000e+00 9.517203609999999e+00 4.760000000000000e-07 3.300000006589698e-07 PASS
External energy -5.378298611000000e+01 -5.378298553000000e+01 6.930000000000000e-07 -5.799999982514237e-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
Compare to other inputs