Input 14-absorption-spinors.02-td.inp
Commits >
Commit fe1e2fbde8e2f64defe360a8f89092b8d1773e8d >
Run foss_cmake: [foss2022a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Energy [step 1] | -6.136214863913176e+00 | -6.136214863913338e+00 | 1.780000000000000e-13 | 1.616484723854228e-13 | PASS |
| Energy [step 25] | -6.135833855825876e+00 | -6.135833855825952e+00 | 1.610000000000000e-13 | 7.638334409421077e-14 | PASS |
| Energy [step 50] | -6.135833840060782e+00 | -6.135833840060906e+00 | 1.730000000000000e-13 | 1.243449787580175e-13 | PASS |
| Energy [step 75] | -6.135833822836512e+00 | -6.135833822836558e+00 | 1.730000000000000e-13 | 4.618527782440651e-14 | PASS |
| Energy [step 100] | -6.135833799612859e+00 | -6.135833799612945e+00 | 1.910000000000000e-13 | 8.526512829121202e-14 | PASS |
| Multipoles [step 0] | 2.404246817674124e-09 | 2.414079407374308e-09 | 1.600000000000000e-11 | -9.832589700184163e-12 | PASS |
| Multipoles [step 100] | -1.498424252043475e-02 | -1.498424252571260e-02 | 1.600000000000000e-11 | 5.277851072849060e-12 | PASS |
| Ly [step 0] | 0.000000000000000e+00 | 0.000000000000000e+00 | 1.910000000000000e-13 | 0.000000000000000e+00 | PASS |
| Ly [step 100] | -6.498735083983586e-18 | 3.079773444599933e-17 | 1.910000000000000e-13 | -3.729646952998292e-17 | PASS |
| Spin Sz [step 0] | 5.000000000000041e-01 | 5.000000000000029e-01 | 1.000000000000000e-10 | 1.221245327087672e-15 | PASS |
| Spin Sz [step 100] | 4.999999982204831e-01 | 4.999999982204847e-01 | 1.000000000000000e-10 | -1.609823385706477e-15 | PASS |
| Partial charges 1 [step 0] | 4.995525530887032e-01 | 4.995525530893803e-01 | 1.220000000000000e-12 | -6.771250227188830e-13 | PASS |
| Partiak charges 1 [step 100] | 4.985261559059415e-01 | 4.985261559056258e-01 | 1.220000000000000e-12 | 3.156364059009320e-13 | PASS |
| Partial charges 2 [step 0] | 4.995525527275588e-01 | 4.995525527268926e-01 | 1.220000000000000e-12 | 6.662448370775564e-13 | PASS |
| Partiak charges 2 [step 100] | 5.005762905433678e-01 | 5.005762905436786e-01 | 1.220000000000000e-12 | -3.107514245925813e-13 | PASS |