Input 06-h2o_pol_lr.03_emresp.inp
Matches
| Name |
Value |
Reference |
Precision |
Difference |
Status |
| Polarizability XX w=0.0 |
1.032113000000000e+01 |
1.032113000000000e+01 |
5.160000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Polarizability YY w=0.0 |
1.030438700000000e+01 |
1.030438700000000e+01 |
5.150000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Polarizability ZZ w=0.0 |
1.021182600000000e+01 |
1.021182600000000e+01 |
5.110000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Polarizability XX w=0.1 |
1.064797200000000e+01 |
1.064797200000000e+01 |
5.320000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Polarizability YY w=0.1 |
1.077050900000000e+01 |
1.077050900000000e+01 |
5.390000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Polarizability ZZ w=0.1 |
1.092327100000000e+01 |
1.092327100000000e+01 |
5.460000000000000e-06 |
0.000000000000000e+00 |
PASS |
| Cross sect. (avg) w=0.1 |
1.019433500000000e-03 |
1.019433500000000e-03 |
5.100000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Cross sect. (ani) w=0.1 |
6.315270000000000e-04 |
6.315270000000000e-04 |
3.160000000000000e-10 |
0.000000000000000e+00 |
PASS |
| Born charge O XX w=0.0 |
-4.941120000000000e-01 |
-4.941120000000000e-01 |
2.470000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Born charge O YY w=0.0 |
-3.422950000000000e-01 |
-3.422950000000000e-01 |
1.710000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Born charge O ZZ w=0.0 |
-6.243400000000000e-01 |
-6.243400000000000e-01 |
3.120000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Born charge diff w=0.0 |
2.902100000000000e-02 |
2.902100000000001e-02 |
1.450000000000000e-05 |
-3.469446951953614e-18 |
PASS |
| Born charge O XX w=0.1 |
-5.311500000000000e-01 |
-5.311500000000000e-01 |
2.660000000000000e-04 |
0.000000000000000e+00 |
PASS |
| Born charge O YY w=0.1 |
-3.766880000000000e-01 |
-3.766880000000000e-01 |
1.880000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Born charge O ZZ w=0.1 |
-6.771520000000000e-01 |
-6.771520000000000e-01 |
3.390000000000000e-05 |
0.000000000000000e+00 |
PASS |
| Born charge diff w=0.1 |
-1.154200000000000e-02 |
-1.154200000000000e-02 |
5.770000000000000e-06 |
0.000000000000000e+00 |
PASS |