Input 03-vdw_sternheimer.01-ground_state.inp

Commits > Commit 49118372ba86b967cc9f5fccbbf24835f53b10d7 > 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 -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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