Input 33-cg.02-additional_terms.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 4.780000000000000e-02 | 0.000000000000000e+00 | PASS |
| Eigenvalue 1 | -1.483884300000000e+01 | -1.483884600000000e+01 | 8.250000000000001e-06 | 2.999999999531155e-06 | PASS |
| Eigenvalue 2 | -7.178292000000000e+00 | -7.178293999999999e+00 | 3.590000000000000e-05 | 1.999999999391378e-06 | PASS |
| Eigenvalue 3 | -7.178292000000000e+00 | -7.178293999999999e+00 | 3.590000000000000e-05 | 1.999999999391378e-06 | PASS |
| Eigenvalue 4 | -7.152713000000000e+00 | -7.152715000000000e+00 | 3.580000000000000e-05 | 1.999999999391378e-06 | PASS |
| Partial charge 1 | 4.123000000000000e+00 | 4.123000000000000e+00 | 2.060000000000000e-02 | 0.000000000000000e+00 | PASS |
| Partial charge 2 | 9.690000000000000e-01 | 9.550000000000000e-01 | 4.780000000000000e-02 | 1.400000000000001e-02 | PASS |
| Partial charge 3 | 9.690000000000000e-01 | 9.550000000000000e-01 | 4.780000000000000e-02 | 1.400000000000001e-02 | PASS |
| Partial charge 4 | 9.690000000000000e-01 | 9.550000000000000e-01 | 4.780000000000000e-02 | 1.400000000000001e-02 | PASS |