Input 02-h2o_pol_lr.05_h2o_magn_opt.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_serial_opt

Matches

Name Value Reference Precision Difference Status
Polarizability XX w=0.0 1.524428900000000e+01 1.524428900000000e+01 7.620000000000000e-06 0.000000000000000e+00 PASS
Polarizability YY w=0.0 1.232872100000000e+01 1.232872100000000e+01 6.160000000000000e-06 0.000000000000000e+00 PASS
Polarizability ZZ w=0.0 2.311648600000000e+01 2.311648600000000e+01 1.160000000000000e-05 0.000000000000000e+00 PASS
Polarizability XX w=0.1 1.593725000000000e+01 1.593725000000000e+01 7.970000000000000e-05 0.000000000000000e+00 PASS
Polarizability YY w=0.1 1.285047700000000e+01 1.285047700000000e+01 6.430000000000000e-11 0.000000000000000e+00 PASS
Polarizability ZZ w=0.1 2.946294600000000e+01 2.946294600000000e+01 1.470000000000000e-05 -3.552713678800501e-15 PASS
Mag.-opt. Re alpha w=0.0 -3.777447300000000e-03 -3.777447400000000e-03 1.890000000000000e-09 1.000000004677815e-10 PASS
Mag.-opt. av Re w=0.0 -4.882362400000000e-03 -4.882362400000000e-03 2.440000000000000e-09 0.000000000000000e+00 PASS
Mag.-opt. Re alpha w=0.1 -2.170568300000000e-03 -2.170568200000000e-03 1.090000000000000e-09 -1.000000000341006e-10 PASS
Mag.-opt. av Im w=0.1 5.520593700000000e-02 5.520593700000000e-02 2.760000000000000e-16 0.000000000000000e+00 PASS
Compare to other inputs