Input 30-local_multipoles.01-gs.inp

Commits > Commit 23cadfdc08b3b148a9c434cb52e4be78ff32991e > Run foss_mpi_omp_autotools: [foss2023a-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 -2.190375904600000e+02 -2.190375904600000e+02 1.100000000000000e-07 0.000000000000000e+00 PASS
Partial charge 1 4.258000000000000e+00 4.274000000000000e+00 2.140000000000000e-02 -1.600000000000001e-02 PASS
Partial charge 2 9.350000000000001e-01 9.320000000000001e-01 4.660000000000000e-02 3.000000000000003e-03 PASS
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