Input 20-pcm-local-field-absorption.01-gs.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| eigenvalue [1] | -6.444809000000000e+00 | -6.444755000000000e+00 | 6.000000000000000e-05 | -5.400000000044258e-05 | PASS |
| electrons-solvent int. energy | 3.104000000000000e-05 | 3.085000000000000e-05 | 2.090000000000000e-07 | 1.899999999999965e-07 | PASS |
| nuclei-solvent int. energy | -3.109000000000000e-05 | -3.110000000000000e-05 | 1.560000000000000e-06 | 1.000000000000160e-08 | PASS |
| molecule-solvent int. energy | -5.000000000000000e-08 | -4.000000000000000e-08 | 2.000000000000000e-07 | -9.999999999999997e-09 | PASS |
| electronic pol. charge | -9.871171500000000e-01 | -9.871171399999999e-01 | 4.940000000000000e-07 | -1.000000005024759e-08 | PASS |
| nuclear pol. charge | 9.871387600000000e-01 | 9.871387600000000e-01 | 4.940000000000000e-07 | 0.000000000000000e+00 | PASS |