Input 20-pcm-local-field-absorption.01-gs.inp
Commits >
Commit d89ed1adec8f63937926022ba961c15ddb98b66b >
Run foss_cuda_mpi_omp_autotools: [foss2022a-cuda-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| eigenvalue [1] | -6.444700000000000e+00 | -6.444755000000000e+00 | 6.000000000000000e-05 | 5.499999999969418e-05 | PASS |
| electrons-solvent int. energy | 3.066000000000000e-05 | 3.085000000000000e-05 | 2.090000000000000e-07 | -1.900000000000033e-07 | PASS |
| nuclei-solvent int. energy | -3.070000000000000e-05 | -3.110000000000000e-05 | 1.560000000000000e-06 | 4.000000000000029e-07 | PASS |
| molecule-solvent int. energy | -4.000000000000000e-08 | -4.000000000000000e-08 | 2.000000000000000e-07 | 0.000000000000000e+00 | PASS |
| electronic pol. charge | -9.871174200000000e-01 | -9.871171399999999e-01 | 4.940000000000000e-07 | -2.800000000746650e-07 | PASS |
| nuclear pol. charge | 9.871387600000000e-01 | 9.871387600000000e-01 | 4.940000000000000e-07 | 0.000000000000000e+00 | PASS |