Input 02-h2o_pol_lr.05_h2o_magn_opt.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_mpi_min_autotools: [foss2023a-mpi]

Matches

Name Value Reference Precision Difference Status
Polarizability XX w=0.0 1.503497600000000e+01 1.503497600000000e+01 7.520000000000000e-06 0.000000000000000e+00 PASS
Polarizability YY w=0.0 1.207835000000000e+01 1.207835000000000e+01 6.040000000000000e-05 0.000000000000000e+00 PASS
Polarizability ZZ w=0.0 2.205097900000000e+01 2.205097900000000e+01 1.100000000000000e-05 0.000000000000000e+00 PASS
Polarizability XX w=0.1 1.568035700000000e+01 1.568035700000000e+01 7.839999999999999e-06 0.000000000000000e+00 PASS
Polarizability YY w=0.1 1.254941100000000e+01 1.254941100000000e+01 6.270000000000000e-08 0.000000000000000e+00 PASS
Polarizability ZZ w=0.1 2.751902300000000e+01 2.751902300000000e+01 1.380000000000000e-05 0.000000000000000e+00 PASS
Mag.-opt. Re alpha w=0.0 -3.534978700000000e-03 -3.534978700000000e-03 1.770000000000000e-09 0.000000000000000e+00 PASS
Mag.-opt. av Re w=0.0 -4.536868400000000e-03 -4.536868400000000e-03 2.270000000000000e-09 0.000000000000000e+00 PASS
Mag.-opt. Re alpha w=0.1 -2.850572300000000e-03 -2.850572400000000e-03 1.430000000000000e-09 1.000000000341006e-10 PASS
Mag.-opt. av Im w=0.1 5.160553600000000e-02 5.160553600000000e-02 2.580000000000000e-10 0.000000000000000e+00 PASS
Compare to other inputs