Input 02-h2o_pol_lr.03_h2o_dyn_pol_cmplx.inp

Commits > Commit 9c5e1a9ae4a97d24a493b8c6c0caa96edfef5d41 > Run foss-cmake-zen4: [foss2023a-mpi, foss-min-mpi]

Matches

Name Value Reference Precision Difference Status
Polarizability XX w=0.0 1.503497300000000e+01 1.503497300000000e+01 7.520000000000000e-06 0.000000000000000e+00 PASS
Polarizability YY w=0.0 1.207834000000000e+01 1.207834000000000e+01 6.040000000000000e-05 0.000000000000000e+00 PASS
Polarizability ZZ w=0.0 2.205098900000000e+01 2.205098900000000e+01 1.100000000000000e-05 0.000000000000000e+00 PASS
Polarizability XX w=0.1 1.568035400000000e+01 1.568035400000000e+01 7.839999999999999e-06 0.000000000000000e+00 PASS
Polarizability YY w=0.1 1.254943700000000e+01 1.254943700000000e+01 6.270000000000000e-06 0.000000000000000e+00 PASS
Polarizability ZZ w=0.1 2.751903300000000e+01 2.751903300000000e+01 1.380000000000000e-05 0.000000000000000e+00 PASS
Cross sect. (avg) w=0.1 5.848379800000000e-03 5.848379800000000e-03 2.920000000000000e-09 0.000000000000000e+00 PASS
Cross sect. (ani) w=0.1 1.166720400000000e-02 1.166720400000000e-02 5.830000000000000e-09 0.000000000000000e+00 PASS
Hyperpolarizability w=0.0 -2.464957400000000e+01 -2.464957400000000e+01 1.230000000000000e-05 0.000000000000000e+00 PASS
Hyperpolarizability w=0.1 Re 7.510437800000000e+01 7.510437800000001e+01 3.760000000000000e-05 -1.421085471520200e-14 PASS
Hyperpolarizability w=0.1 Im -3.995407100000000e-01 -3.995405000000000e-01 2.000000000000000e-06 -2.100000000004876e-07 PASS
Born charge O XX w=0.0 -1.485190000000000e-01 -1.485190000000000e-01 7.430000000000000e-06 0.000000000000000e+00 PASS
Born charge O YY w=0.0 -3.459000000000000e-01 -3.459000000000000e-01 1.730000000000000e-03 0.000000000000000e+00 PASS
Born charge O ZZ w=0.0 -3.269900000000000e-02 -3.269900000000000e-02 1.630000000000000e-05 0.000000000000000e+00 PASS
Born charge diff w=0.0 1.185000000000000e-02 1.185000000000000e-02 5.920000000000000e-05 0.000000000000000e+00 PASS
Born charge O XX w=0.1 -1.921780000000000e-01 -1.921780000000000e-01 9.609999999999999e-08 0.000000000000000e+00 PASS
Born charge O YY w=0.1 -4.029470000000000e-01 -4.029470000000000e-01 2.010000000000000e-05 0.000000000000000e+00 PASS
Born charge O ZZ w=0.1 1.195110000000000e-01 1.195110000000000e-01 5.980000000000000e-06 0.000000000000000e+00 PASS
Born charge diff w=0.1 -5.075000000000000e-02 -5.075000000000000e-02 2.540000000000000e-04 0.000000000000000e+00 PASS
Born charge O XX w=-0.2 -3.508420000000000e-01 -3.508420000000000e-01 1.750000000000000e-05 0.000000000000000e+00 PASS
Born charge O YY w=-0.2 -6.100790000000000e-01 -6.100790000000000e-01 3.050000000000000e-05 0.000000000000000e+00 PASS
Born charge O ZZ w=-0.2 -1.772797000000000e+00 -1.772797000000000e+00 8.860000000000000e-06 0.000000000000000e+00 PASS
Born charge diff w=-0.2 -1.415050000000000e-01 -1.415050000000000e-01 7.080000000000000e-06 0.000000000000000e+00 PASS
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