Input 29-pcm_chlorine_anion.04-ground_state-n240.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 3.450000000000000e-07 0.000000000000000e+00 PASS
eigenvalue [1] -1.739371400000000e+01 -1.739371400000000e+01 8.700000000000000e-06 0.000000000000000e+00 PASS
eigenvalue [2] -5.832680000000000e+00 -5.832661000000000e+00 2.920000000000000e-05 -1.899999999999125e-05 PASS
eigenvalue [3] -5.830904000000000e+00 -5.830904000000000e+00 2.920000000000000e-05 0.000000000000000e+00 PASS
eigenvalue [4] -5.830115000000000e+00 -5.830096999999999e+00 2.920000000000000e-05 -1.800000000073965e-05 PASS
electrons-solvent int. energy -2.704767199000000e+01 -2.704767199000000e+01 1.350000000000000e-07 -3.552713678800501e-15 PASS
nuclei-solvent int. energy 2.383747560000000e+01 2.383747560000000e+01 1.190000000000000e-06 3.552713678800501e-15 PASS
molecule-solvent int. energy -3.210196400000000e+00 -3.210196400000000e+00 1.610000000000000e-06 0.000000000000000e+00 PASS
electronic pol. charge -7.841153280000000e+00 -7.841153279999999e+00 3.920000000000000e-07 -8.881784197001252e-16 PASS
nuclear pol. charge 6.909527200000000e+00 6.909527199999999e+00 3.450000000000000e-06 8.881784197001252e-16 PASS
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