Input 32-tdpcm_methane.01-ground_state.inp
Commits >
Commit eff5280d65f29f89ecacf7a6e9c2d06020a47460 >
Run foss_mpi_opt_autotools: [foss2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| SCF convergence | 1.000000000000000e+00 | 1.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| eigenvalue [1] | -1.681004000000000e+01 | -1.681004000000000e+01 | 8.410000000000000e-05 | 0.000000000000000e+00 | PASS |
| eigenvalue [2] | -9.388546000000000e+00 | -9.388555000000000e+00 | 4.690000000000000e-05 | 9.000000000369823e-06 | PASS |
| eigenvalue [3] | -9.387461999999999e+00 | -9.387470000000000e+00 | 4.690000000000000e-04 | 8.000000001118224e-06 | PASS |
| eigenvalue [4] | -9.386702000000000e+00 | -9.386710000000001e+00 | 4.690000000000000e-04 | 8.000000001118224e-06 | PASS |
| electrons-solvent int. energy | 2.222834100000000e-01 | 2.222834100000000e-01 | 1.110000000000000e-07 | 0.000000000000000e+00 | PASS |
| nuclei-solvent int. energy | -2.372991100000000e-01 | -2.372991100000000e-01 | 1.190000000000000e-07 | 0.000000000000000e+00 | PASS |
| molecule-solvent int. energy | -1.501570000000000e-02 | -1.501570000000000e-02 | 7.510000000000000e-16 | 1.734723475976807e-18 | PASS |
| electronic pol. charge | -7.889902170000000e+00 | -7.889902200000000e+00 | 3.940000000000000e-06 | 2.999999981767587e-08 | PASS |
| nuclear pol. charge | 7.897282980000000e+00 | 7.897282980000000e+00 | 3.950000000000000e-07 | 0.000000000000000e+00 | PASS |