Input 02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp

Commits > Commit 648faf2c6f79684bb4504aeb1ba8c9cb14e3b2f7 > Run spack_foss-2023a_mpi

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 8.686811500000000e+01 8.686812300000000e+01 5.280000000000000e-05 -7.999999994012796e-06 PASS
Hyperpolarizability w=0.1 Im -4.440402100000000e-01 -4.440360400000000e-01 9.130000000000001e-06 -4.169999999970031e-06 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 -1.699759000000000e+00 -1.699754000000000e+00 8.500000000000000e-06 -5.000000000032756e-06 PASS
Born charge diff w=-0.2 -1.558680000000000e-01 -1.558670000000000e-01 7.790000000000000e-06 -1.000000000001000e-06 PASS
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