Input 03-He-Hartree-Fock.01-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_debug_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 | -2.947939240000000e+00 | -2.947939240000000e+00 | 1.470000000000000e-07 | -4.440892098500626e-16 | PASS |
| Exchange energy | -7.237347200000001e-01 | -7.237347200000001e-01 | 4.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -7.502350000000000e-01 | -7.502350000000000e-01 | 3.000000000000000e-05 | 0.000000000000000e+00 | PASS |
| Eigenvalue 5 | 5.809830000000000e-01 | 5.809830000000000e-01 | 1.000000000000000e-06 | 0.000000000000000e+00 | PASS |