Input 06-h2o_pol_lr.03_emresp.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2023a_serial_min

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 6.315269900000000e-04 6.315270000000000e-04 3.160000000000000e-10 -9.999999960041972e-12 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
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