Input 03-vdw_sternheimer.01-ground_state.inp

Commits > Commit eea8a333c8089a21a3b9f1d1480b55481f8cdee7 > Run cmake_foss_2022a_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 -2.844804580000000e+00 -2.844783760000000e+00 1.000000000000000e-04 -2.082000000003248e-05 PASS
HOMO -5.722270000000000e-01 -5.722150000000000e-01 1.000000000000000e-04 -1.200000000001200e-05 PASS
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