Input 02-h2o_pol_lr.02_h2o_dyn_pol.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Polarizability XX w=0.0 |
1.504104900000000e+01 |
1.504104900000000e+01 |
7.520000000000000e-06 |
-1.776356839400250e-15 |
PASS |
| Polarizability YY w=0.0 |
1.208280300000000e+01 |
1.208280300000000e+01 |
6.040000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Polarizability ZZ w=0.0 |
2.208920900000000e+01 |
2.208920900000000e+01 |
1.100000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Polarizability XX w=0.1 |
1.568885300000000e+01 |
1.568885300000000e+01 |
7.839999999999999e-06 |
0.000000000000000e+00 |
PASS |
| Polarizability YY w=0.1 |
1.255555100000000e+01 |
1.255555100000000e+01 |
6.280000000000000e-06 |
-1.776356839400250e-15 |
PASS |
| Polarizability ZZ w=0.1 |
2.777851600000000e+01 |
2.777851600000000e+01 |
1.390000000000000e-05 |
3.552713678800501e-15 |
PASS |
| Born charge O XX w=0.0 |
-1.489220000000000e-01 |
-1.489220000000000e-01 |
7.450000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Born charge O YY w=0.0 |
-3.464480000000000e-01 |
-3.464480000000000e-01 |
1.730000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Born charge O ZZ w=0.0 |
-3.192400000000000e-02 |
-3.192400000000000e-02 |
1.600000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Born charge diff w=0.0 |
1.129400000000000e-02 |
1.129400000000000e-02 |
5.650000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Born charge O XX w=0.1 |
-1.927040000000000e-01 |
-1.927040000000000e-01 |
9.640000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Born charge O YY w=0.1 |
-4.036320000000000e-01 |
-4.036320000000000e-01 |
2.020000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Born charge O ZZ w=0.1 |
1.307900000000000e-01 |
1.307900000000000e-01 |
1.310000000000000e-08 |
0.000000000000000e+00 |
PASS |
| Born charge diff w=0.0 |
-5.207000000000000e-02 |
-5.207000000000000e-02 |
5.210000000000000e-08 |
0.000000000000000e+00 |
PASS |