Input 02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp
Commits >
Commit 4e4258e65e606bf002e3af34a10a78b31d6cc70d >
Run foss_cmake: [foss2022a-mpi, foss-full-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability XX w=0.0 | 1.503497300000000e+01 | 1.503497300000000e+01 | 7.520000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability YY w=0.0 | 1.207834000000000e+01 | 1.207834000000000e+01 | 6.040000000000000e-05 | 0.000000000000000e+00 | PASS |
| Polarizability ZZ w=0.0 | 2.205098900000000e+01 | 2.205098900000000e+01 | 1.100000000000000e-05 | 0.000000000000000e+00 | PASS |
| Polarizability XX w=0.1 | 1.568035400000000e+01 | 1.568035400000000e+01 | 7.839999999999999e-06 | 0.000000000000000e+00 | PASS |
| Polarizability YY w=0.1 | 1.254943700000000e+01 | 1.254943700000000e+01 | 6.270000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability ZZ w=0.1 | 2.751903300000000e+01 | 2.751903300000000e+01 | 1.380000000000000e-05 | 0.000000000000000e+00 | PASS |
| Cross sect. (avg) w=0.1 | 5.848379800000000e-03 | 5.848379800000000e-03 | 2.920000000000000e-09 | 0.000000000000000e+00 | PASS |
| Cross sect. (ani) w=0.1 | 1.166720400000000e-02 | 1.166720400000000e-02 | 5.830000000000000e-09 | 0.000000000000000e+00 | PASS |
| Hyperpolarizability w=0.0 | -2.464957400000000e+01 | -2.464957400000000e+01 | 1.230000000000000e-05 | 0.000000000000000e+00 | PASS |
| Hyperpolarizability w=0.1 Re | 7.510438000000001e+01 | 7.510437800000001e+01 | 3.760000000000000e-05 | 1.999999994950485e-06 | PASS |
| Hyperpolarizability w=0.1 Im | -3.995403100000000e-01 | -3.995405000000000e-01 | 2.000000000000000e-06 | 1.900000000110147e-07 | PASS |
| Born charge O XX w=0.0 | -1.485190000000000e-01 | -1.485190000000000e-01 | 7.430000000000000e-06 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=0.0 | -3.459000000000000e-01 | -3.459000000000000e-01 | 1.730000000000000e-03 | 0.000000000000000e+00 | PASS |
| Born charge O ZZ w=0.0 | -3.269900000000000e-02 | -3.269900000000000e-02 | 1.630000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge diff w=0.0 | 1.185000000000000e-02 | 1.185000000000000e-02 | 5.920000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O XX w=0.1 | -1.921780000000000e-01 | -1.921780000000000e-01 | 9.609999999999999e-08 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=0.1 | -4.029470000000000e-01 | -4.029470000000000e-01 | 2.010000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O ZZ w=0.1 | 1.195110000000000e-01 | 1.195110000000000e-01 | 5.980000000000000e-06 | 0.000000000000000e+00 | PASS |
| Born charge diff w=0.1 | -5.075000000000000e-02 | -5.075000000000000e-02 | 2.540000000000000e-04 | 0.000000000000000e+00 | PASS |
| Born charge O XX w=-0.2 | -3.508420000000000e-01 | -3.508420000000000e-01 | 1.750000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=-0.2 | -6.100790000000000e-01 | -6.100790000000000e-01 | 3.050000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O ZZ w=-0.2 | -1.772797000000000e+00 | -1.772797000000000e+00 | 8.860000000000000e-06 | 0.000000000000000e+00 | PASS |
| Born charge diff w=-0.2 | -1.415050000000000e-01 | -1.415050000000000e-01 | 7.080000000000000e-06 | 0.000000000000000e+00 | PASS |