Input 02-h2o_pol_lr.01_h2o_gs.inp

Commits > Commit b5086f89e5ba3598cb2c5ef57ca1b3f99761e498 > Run foss-mpi-full: [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 -1.606631740000000e+01 -1.606631740000000e+01 8.030000000000000e-07 0.000000000000000e+00 PASS
Eigenvalues -1.166422000000000e+00 -1.166422000000000e+00 5.830000000000000e-06 0.000000000000000e+00 PASS
Dipole 3.638710000000000e-01 3.638710000000000e-01 1.820000000000000e-05 0.000000000000000e+00 PASS
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