Input 20-pcm-local-field-absorption.01-gs.inp
Commits >
Commit 70b0ad3565a7ed52254e6fb5a8a40b027abeb4a7 >
Run foss_cuda_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| eigenvalue [1] | -6.341133000000000e+00 | -6.339657000000000e+00 | 1.690000000000000e-03 | -1.476000000000255e-03 | PASS |
| electrons-solvent int. energy | 3.089000000000000e-05 | 3.104000000000000e-05 | 1.650000000000000e-07 | -1.500000000000036e-07 | PASS |
| nuclei-solvent int. energy | -3.094000000000000e-05 | -3.110000000000000e-05 | 1.560000000000000e-06 | 1.600000000000052e-07 | PASS |
| molecule-solvent int. energy | -5.000000000000000e-08 | -5.000000000000000e-08 | 5.000000000000000e-10 | 0.000000000000000e+00 | PASS |
| electronic pol. charge | -9.871172499999999e-01 | -9.871171399999999e-01 | 4.940000000000000e-07 | -1.099999999976120e-07 | PASS |
| nuclear pol. charge | 9.871387600000000e-01 | 9.871387600000000e-01 | 4.940000000000000e-07 | 0.000000000000000e+00 | PASS |