Input 29-pcm_chlorine_anion.03-ground_state-n60-poisson.inp

Commits > Commit d6f4833c99197407842d58e82c91c418d3d73b88 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 2.000000000000000e+00 0.000000000000000e+00 PASS
eigenvalue [1] -1.720180800000000e+01 -1.720180800000000e+01 8.600000000000001e-06 0.000000000000000e+00 PASS
eigenvalue [2] -5.618011000000000e+00 -5.618011000000001e+00 2.810000000000000e-05 8.881784197001252e-16 PASS
eigenvalue [3] -5.612900000000000e+00 -5.612900000000000e+00 2.810000000000000e-04 0.000000000000000e+00 PASS
eigenvalue [4] -5.612521000000000e+00 -5.612521000000000e+00 2.810000000000000e-05 0.000000000000000e+00 PASS
electrons-solvent int. energy -2.707580917000000e+01 -2.707580917000000e+01 1.350000000000000e-07 0.000000000000000e+00 PASS
nuclei-solvent int. energy 2.386015047000000e+01 2.386015047000000e+01 1.190000000000000e-07 0.000000000000000e+00 PASS
molecule-solvent int. energy -3.215658700000000e+00 -3.215658700000000e+00 1.610000000000000e-06 -4.440892098500626e-16 PASS
electronic pol. charge -7.841996660000000e+00 -7.841996660000000e+00 3.920000000000000e-07 0.000000000000000e+00 PASS
nuclear pol. charge 6.909971290000000e+00 6.909971290000000e+00 3.450000000000000e-07 0.000000000000000e+00 PASS
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