Input 02-h2o_pol_lr.01_h2o_gs.inp

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run spack_intel-2023a_impi

Matches

Name Value Reference Precision Difference Status
SCF convergence 1.000000000000000e+00 1.000000000000000e+00 1.000000000000000e-04 0.000000000000000e+00 PASS
Total energy -1.606669135000000e+01 -1.606669135000000e+01 8.030000000000000e-08 0.000000000000000e+00 PASS
Eigenvalues -1.167471000000000e+00 -1.167471000000000e+00 5.840000000000000e-06 2.220446049250313e-16 PASS
Dipole 3.661240000000000e-01 3.661240000000000e-01 1.830000000000000e-05 0.000000000000000e+00 PASS
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