Input 18-mgga.05-ncbr_oep.inp
Commits >
Commit d89ed1adec8f63937926022ba961c15ddb98b66b >
Run foss-serial-full: [foss2023a-serial]
Matches
Name | Value | Reference | Precision | Difference | Status |
SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 7.490000000000000e-06 | 0.000000000000000e+00 | PASS |
Total energy | -6.747310460000000e+00 | -6.747310460000000e+00 | 3.370000000000000e-07 | 0.000000000000000e+00 | PASS |
Ion-ion energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Eigenvalues sum | -2.994556730000000e+00 | -2.994556730000000e+00 | 2.990000000000000e-14 | -4.440892098500626e-16 | PASS |
Hartree energy | 4.615016210000000e+00 | 4.615016209999999e+00 | 2.310000000000000e-07 | 8.881784197001252e-16 | PASS |
Int[n*v_xc] | -3.029261790000000e+00 | -3.029261790000000e+00 | 1.510000000000000e-07 | 0.000000000000000e+00 | PASS |
Exchange energy | -2.166999310000000e+00 | -2.166999310000000e+00 | 1.080000000000000e-07 | 0.000000000000000e+00 | PASS |
Correlation energy | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
Kinetic energy | 1.076387236000000e+01 | 1.076387236000000e+01 | 1.080000000000000e-13 | 0.000000000000000e+00 | PASS |
External energy | -1.995918951000000e+01 | -1.995918951000000e+01 | 2.000000000000000e-13 | 0.000000000000000e+00 | PASS |
Eigenvalue [1] | -1.497278000000000e+00 | -1.497278000000000e+00 | 1.500000000000000e-14 | -2.220446049250313e-16 | PASS |