Input 02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp
Commits >
Commit bb161c2d0107cec853e686df3a469ebc444968d7 >
Run foss_cmake: [foss2022a-serial, foss-min]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Polarizability XX w=0.0 | 1.524429000000000e+01 | 1.524429000000000e+01 | 7.620000000000000e-05 | 0.000000000000000e+00 | PASS |
| Polarizability YY w=0.0 | 1.232871100000000e+01 | 1.232871100000000e+01 | 6.160000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability ZZ w=0.0 | 2.311649300000000e+01 | 2.311649300000000e+01 | 1.160000000000000e-05 | 0.000000000000000e+00 | PASS |
| Polarizability XX w=0.1 | 1.593725800000000e+01 | 1.593725800000000e+01 | 7.970000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability YY w=0.1 | 1.285047500000000e+01 | 1.285047500000000e+01 | 6.430000000000000e-06 | 0.000000000000000e+00 | PASS |
| Polarizability ZZ w=0.1 | 2.946297300000000e+01 | 2.946297300000000e+01 | 1.470000000000000e-05 | 0.000000000000000e+00 | PASS |
| Cross sect. (avg) w=0.1 | 6.912314600000000e-03 | 6.912314600000000e-03 | 3.460000000000000e-09 | 0.000000000000000e+00 | PASS |
| Cross sect. (ani) w=0.1 | 1.401977000000000e-02 | 1.401977000000000e-02 | 7.010000000000000e-08 | 0.000000000000000e+00 | PASS |
| Hyperpolarizability w=0.0 | -2.312694700000000e+01 | -2.312694700000000e+01 | 1.160000000000000e-05 | 0.000000000000000e+00 | PASS |
| Hyperpolarizability w=0.1 Re | 8.686812399999999e+01 | 8.686812300000000e+01 | 5.280000000000000e-05 | 9.999999974752427e-07 | PASS |
| Hyperpolarizability w=0.1 Im | -4.440367100000000e-01 | -4.440360400000000e-01 | 1.010000000000000e-05 | -6.699999999804085e-07 | PASS |
| Born charge O XX w=0.0 | -1.510270000000000e-01 | -1.510270000000000e-01 | 7.550000000000000e-06 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=0.0 | -3.490330000000000e-01 | -3.490330000000000e-01 | 1.750000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O ZZ w=0.0 | -3.299400000000000e-02 | -3.299400000000000e-02 | 1.650000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge diff w=0.0 | 9.382000000000000e-03 | 9.382000000000000e-03 | 4.690000000000000e-14 | 0.000000000000000e+00 | PASS |
| Born charge O XX w=0.1 | -1.963020000000000e-01 | -1.963020000000000e-01 | 9.819999999999999e-06 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=0.1 | -4.078800000000000e-01 | -4.078800000000000e-01 | 2.040000000000000e-04 | 0.000000000000000e+00 | PASS |
| Born charge O ZZ w=0.1 | 1.328250000000000e-01 | 1.328250000000000e-01 | 6.640000000000000e-06 | 0.000000000000000e+00 | PASS |
| Born charge diff w=0.1 | -5.633600000000000e-02 | -5.633600000000000e-02 | 2.820000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O XX w=-0.2 | -3.665740000000000e-01 | -3.665740000000000e-01 | 1.830000000000000e-05 | 0.000000000000000e+00 | PASS |
| Born charge O YY w=-0.2 | -6.263290000000000e-01 | -6.263300000000001e-01 | 3.130000000000000e-04 | 1.000000000028756e-06 | PASS |
| Born charge O ZZ w=-0.2 | -1.699748000000000e+00 | -1.699754000000000e+00 | 8.500000000000000e-06 | 5.999999999950489e-06 | PASS |
| Born charge diff w=-0.2 | -1.558660000000000e-01 | -1.558670000000000e-01 | 7.790000000000000e-06 | 1.000000000001000e-06 | PASS |