Input 30-local_multipoles.01-gs.inp

Commits > Commit 16a288d93f4684890591c6dab8ffeadb82c84e9a > Run foss_cmake: [foss2023a-mpi, foss-full-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
Compare to other inputs