Input 14-absorption-spinors.02-td.inp
Commits >
Commit fe1e2fbde8e2f64defe360a8f89092b8d1773e8d >
Run foss-serial-full: [foss2023a-serial]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -6.136214863913247e+00 | -6.136214863913338e+00 | 1.780000000000000e-13 | 9.148237722911290e-14 | PASS |
| Energy [step 25] | -6.135833855825882e+00 | -6.135833855825952e+00 | 1.610000000000000e-13 | 7.016609515630989e-14 | PASS |
| Energy [step 50] | -6.135833840060780e+00 | -6.135833840060906e+00 | 1.730000000000000e-13 | 1.261213355974178e-13 | PASS |
| Energy [step 75] | -6.135833822836401e+00 | -6.135833822836558e+00 | 1.730000000000000e-13 | 1.572075802869222e-13 | PASS |
| Energy [step 100] | -6.135833799612816e+00 | -6.135833799612945e+00 | 1.910000000000000e-13 | 1.287858708565182e-13 | PASS |
| Multipoles [step 0] | 2.413083566150957e-09 | 2.414079407374308e-09 | 1.600000000000000e-11 | -9.958412233512956e-13 | PASS |
| Multipoles [step 100] | -1.498424252507024e-02 | -1.498424252571260e-02 | 1.600000000000000e-11 | 6.423559600898798e-13 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.910000000000000e-13 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | 1.004315448331871e-17 | 3.079773444599933e-17 | 1.910000000000000e-13 | -2.075457996268062e-17 | PASS |
| Spin Sz [step 0] | 5.000000000000058e-01 | 5.000000000000029e-01 | 1.000000000000000e-10 | 2.886579864025407e-15 | PASS |
| Spin Sz [step 100] | 4.999999982204857e-01 | 4.999999982204847e-01 | 1.000000000000000e-10 | 9.436895709313831e-16 | PASS |
| Partial charges 1 [step 0] | 4.995525530893621e-01 | 4.995525530893803e-01 | 1.220000000000000e-12 | -1.820765760385257e-14 | PASS |
| Partiak charges 1 [step 100] | 4.985261559057251e-01 | 4.985261559056258e-01 | 1.220000000000000e-12 | 9.930944955272025e-14 | PASS |
| Partial charges 2 [step 0] | 4.995525527268954e-01 | 4.995525527268926e-01 | 1.220000000000000e-12 | 2.831068712794149e-15 | PASS |
| Partiak charges 2 [step 100] | 5.005762905435833e-01 | 5.005762905436786e-01 | 1.220000000000000e-12 | -9.525713551283843e-14 | PASS |