Input 04-vib_modes.01-ground_state.inp

Commits > Commit d48128afc066bfe2b1bb5979f9ee62249e46c834 > Run spack_foss-2022a_ppc

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total Energy -7.648122900000000e-01 -7.648123000000000e-01 3.820000000000000e-06 1.000000005024759e-08 PASS
Eigenvalues -1.413520000000000e-01 -1.413520000000000e-01 7.070000000000000e-06 0.000000000000000e+00 PASS
Dipole Moment 2.245260000000000e+00 2.245260000000000e+00 1.120000000000000e-04 0.000000000000000e+00 PASS
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