Input 02-h2o_pol_lr.02_h2o_dyn_pol.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Polarizability XX w=0.0 |
1.525078100000000e+01 |
1.525078600000000e+01 |
7.630000000000000e-06 |
-4.999999999810711e-06 |
PASS |
| Polarizability YY w=0.0 |
1.233362800000000e+01 |
1.233363000000000e+01 |
6.170000000000000e-05 |
-2.000000000279556e-06 |
PASS |
| Polarizability ZZ w=0.0 |
2.315988200000000e+01 |
2.315988000000000e+01 |
1.160000000000000e-04 |
1.999999998503199e-06 |
PASS |
| Polarizability XX w=0.1 |
1.594662900000000e+01 |
1.594663100000000e+01 |
7.970000000000000e-06 |
-2.000000000279556e-06 |
PASS |
| Polarizability YY w=0.1 |
1.285750000000000e+01 |
1.285750000000000e+01 |
6.430000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Polarizability ZZ w=0.1 |
2.978998600000000e+01 |
2.978999400000000e+01 |
1.490000000000000e-05 |
-8.000000001118224e-06 |
PASS |
| Born charge O XX w=0.0 |
-1.514420000000000e-01 |
-1.514440000000000e-01 |
7.570000000000000e-06 |
2.000000000002000e-06 |
PASS |
| Born charge O YY w=0.0 |
-3.496020000000000e-01 |
-3.496040000000000e-01 |
1.750000000000000e-05 |
2.000000000002000e-06 |
PASS |
| Born charge O ZZ w=0.0 |
-3.217200000000000e-02 |
-3.217000000000000e-02 |
1.610000000000000e-04 |
-2.000000000002000e-06 |
PASS |
| Born charge diff w=0.0 |
8.805000000000000e-03 |
8.803999999999999e-03 |
4.400000000000000e-05 |
1.000000000001000e-06 |
PASS |
| Born charge O XX w=0.1 |
-1.968670000000000e-01 |
-1.968670000000000e-01 |
9.840000000000001e-06 |
0.000000000000000e+00 |
PASS |
| Born charge O YY w=0.1 |
-4.086240000000000e-01 |
-4.086240000000000e-01 |
2.040000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Born charge O ZZ w=0.1 |
1.460460000000000e-01 |
1.460420000000000e-01 |
7.300000000000000e-06 |
4.000000000004000e-06 |
PASS |
| Born charge diff w=0.0 |
-5.785600000000000e-02 |
-5.785700000000000e-02 |
2.890000000000000e-05 |
1.000000000001000e-06 |
PASS |