Input 02-h2o_pol_lr.01_h2o_gs.inp

Commits > Commit ee11de90c734467b7aebfc32d0117fe9ec1eea84 > Run spack_foss-2023a_mpi_opt

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
Compare to other inputs