Input 20-pcm-local-field-absorption.01-gs.inp
Commits >
Commit 3c86545dbb6a164adc7b03c9886fea0d0acfc59e >
Run GCI_foss_mpi_min_autotools: [foss2022a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| eigenvalue [1] | -6.341195000000000e+00 | -6.339657000000000e+00 | 1.690000000000000e-03 | -1.538000000000039e-03 | PASS |
| electrons-solvent int. energy | 3.115000000000000e-05 | 3.104000000000000e-05 | 1.650000000000000e-07 | 1.099999999999973e-07 | PASS |
| nuclei-solvent int. energy | -3.120000000000000e-05 | -3.110000000000000e-05 | 1.560000000000000e-06 | -9.999999999999565e-08 | PASS |
| molecule-solvent int. energy | -5.000000000000000e-08 | -5.000000000000000e-08 | 5.000000000000000e-10 | 0.000000000000000e+00 | PASS |
| electronic pol. charge | -9.871170700000000e-01 | -9.871171399999999e-01 | 4.940000000000000e-07 | 6.999999990764394e-08 | PASS |
| nuclear pol. charge | 9.871387600000000e-01 | 9.871387600000000e-01 | 4.940000000000000e-07 | 0.000000000000000e+00 | PASS |