Input 29-pcm_chlorine_anion.01-ground_state-n60.inp

Commits > Commit 2cbd57b62c972cb2ebea8f328fb20b62d521e0ac > Run spack_foss-2022a_cuda_mpi_omp

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
eigenvalue [1] -1.716306600000000e+01 -1.716306600000000e+01 8.579999999999999e-06 0.000000000000000e+00 PASS
eigenvalue [2] -5.576121000000000e+00 -5.576105000000000e+00 2.790000000000000e-05 -1.599999999957191e-05 PASS
eigenvalue [3] -5.571323000000000e+00 -5.571308000000000e+00 2.790000000000000e-05 -1.499999999943213e-05 PASS
eigenvalue [4] -5.570458000000000e+00 -5.570442000000000e+00 2.790000000000000e-05 -1.600000000046009e-05 PASS
electrons-solvent int. energy -2.707462360000000e+01 -2.707462360000000e+01 2.710000000000000e-13 0.000000000000000e+00 PASS
nuclei-solvent int. energy 2.385921657000000e+01 2.385921657000000e+01 1.190000000000000e-07 0.000000000000000e+00 PASS
molecule-solvent int. energy -3.215407030000000e+00 -3.215407030000000e+00 1.610000000000000e-07 -4.440892098500626e-16 PASS
electronic pol. charge -7.842010250000000e+00 -7.842010250000000e+00 3.920000000000000e-07 -8.881784197001252e-16 PASS
nuclear pol. charge 6.909971290000000e+00 6.909971290000000e+00 3.450000000000000e-07 0.000000000000000e+00 PASS
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