Input 30-local_multipoles.01-gs.inp

Commits > Commit 119356330ffc33ec037b7259f31bc868121af1f1 > Run spack_foss-2022a_mpi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -2.190377578600000e+02 -2.190377578600000e+02 1.100000000000000e-07 0.000000000000000e+00 PASS
Partial charge 1 4.274000000000000e+00 4.274000000000000e+00 2.140000000000000e-02 0.000000000000000e+00 PASS
Partial charge 2 9.320000000000001e-01 9.320000000000001e-01 4.660000000000000e-02 0.000000000000000e+00 PASS
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